N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C53H79N7O8S4 — CID 162089407

IUPACN-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCCCCC(CC)CNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC(NCCN4CCCCC4)CC3)s2)c1
InChIInChI=1S/C27H41N3O4S2.C26H38N4O4S2/c1-4-6-9-21(5-2)19-28-23-11-8-16-30(17-15-23)36(32,33)26-14-13-25(35-26)20-29-27(31)22-10-7-12-24(18-22)34-3;1-34-23-9-5-7-21(19-23)26(31)28-20-24-10-11-25(35-24)36(32,33)30-16-6-8-22(12-17-30)27-13-18-29-14-3-2-4-15-29/h7,10,12-14,18,21,23,28H,4-6,8-9,11,15-17,19-20H2,1-3H3,(H,29,31);5,7,9-11,19,22,27H,2-4,6,8,12-18,20H2,1H3,(H,28,31)
InChIKeyZDKANDBTJAQPQR-UHFFFAOYSA-N
MW1070.52 g/mol
LogP8.34
Rot. Bonds23

About N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 162089407) has the molecular formula C53H79N7O8S4 and a molecular weight of 1070.52 g/mol. Its IUPAC name is N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID162089407
Molecular FormulaC53H79N7O8S4
Molecular Weight1070.52 g/mol
Exact Mass1069.49
IUPAC NameN-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCCCCC(CC)CNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC(NCCN4CCCCC4)CC3)s2)c1
InChIInChI=1S/C27H41N3O4S2.C26H38N4O4S2/c1-4-6-9-21(5-2)19-28-23-11-8-16-30(17-15-23)36(32,33)26-14-13-25(35-26)20-29-27(31)22-10-7-12-24(18-22)34-3;1-34-23-9-5-7-21(19-23)26(31)28-20-24-10-11-25(35-24)36(32,33)30-16-6-8-22(12-17-30)27-13-18-29-14-3-2-4-15-29/h7,10,12-14,18,21,23,28H,4-6,8-9,11,15-17,19-20H2,1-3H3,(H,29,31);5,7,9-11,19,22,27H,2-4,6,8,12-18,20H2,1H3,(H,28,31)
InChIKeyZDKANDBTJAQPQR-UHFFFAOYSA-N
XLogP8.34
TPSA178.72 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.52
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide with MolForge

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Related Compounds

3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10185063
N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161356718
3-methoxy-N-[[5-[4-(3-morpholin-4-ylpropylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10143969
N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10143590
N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10230346
N-[[5-[4-(cyclohexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 142788761
3-methoxy-N-[[5-[4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10166382
N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10278947
3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10207219
N-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443892
4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 158023942
N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 68659155

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 162089407) is N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is CCCCC(CC)CNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC(NCCN4CCCCC4)CC3)s2)c1.
What is the InChIKey of N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is ZDKANDBTJAQPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4S2.C26H38N4O4S2/c1-4-6-9-21(5-2)19-28-23-11-8-16-30(17-15-23)36(32,33)26-14-13-25(35-26)20-29-27(31)22-10-7-12-24(18-22)34-3;1-34-23-9-5-7-21(19-23)26(31)28-20-24-10-11-25(35-24)36(32,33)30-16-6-8-22(12-17-30)27-13-18-29-14-3-2-4-15-29/h7,10,12-14,18,21,23,28H,4-6,8-9,11,15-17,19-20H2,1-3H3,(H,29,31);5,7,9-11,19,22,27H,2-4,6,8,12-18,20H2,1H3,(H,28,31).
What are the key properties of N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 1070.52 g/mol, XLogP of 8.34, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 162089407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).