N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide

C25H35N3O4S2 — CID 10278947

IUPACN-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(N[C@H](C)C4CCCCC4)C3)s2)c1
InChIInChI=1S/C25H35N3O4S2/c1-18(19-7-4-3-5-8-19)27-21-13-14-28(17-21)34(30,31)24-12-11-23(33-24)16-26-25(29)20-9-6-10-22(15-20)32-2/h6,9-12,15,18-19,21,27H,3-5,7-8,13-14,16-17H2,1-2H3,(H,26,29)/t18-,21?/m1/s1
InChIKeyBJCCBOGODWMYNF-ITUIMRKVSA-N
MW505.71 g/mol
LogP4.01
Rot. Bonds9

About N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide

N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide (PubChem CID 10278947) has the molecular formula C25H35N3O4S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
PubChem CID10278947
Molecular FormulaC25H35N3O4S2
Molecular Weight505.71 g/mol
Exact Mass505.21
IUPAC NameN-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(N[C@H](C)C4CCCCC4)C3)s2)c1
InChIInChI=1S/C25H35N3O4S2/c1-18(19-7-4-3-5-8-19)27-21-13-14-28(17-21)34(30,31)24-12-11-23(33-24)16-26-25(29)20-9-6-10-22(15-20)32-2/h6,9-12,15,18-19,21,27H,3-5,7-8,13-14,16-17H2,1-2H3,(H,26,29)/t18-,21?/m1/s1
InChIKeyBJCCBOGODWMYNF-ITUIMRKVSA-N
XLogP4.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10143590
N-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443892
3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10207219
3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10185063
N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443879
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-[[4-(2-methylpropyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[(4-propan-2-ylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161487004
3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659062
N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 68659155
3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 57443884

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide (CID 10278947) is N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(N[C@H](C)C4CCCCC4)C3)s2)c1.
What is the InChIKey of N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The InChIKey is BJCCBOGODWMYNF-ITUIMRKVSA-N. The full InChI is InChI=1S/C25H35N3O4S2/c1-18(19-7-4-3-5-8-19)27-21-13-14-28(17-21)34(30,31)24-12-11-23(33-24)16-26-25(29)20-9-6-10-22(15-20)32-2/h6,9-12,15,18-19,21,27H,3-5,7-8,13-14,16-17H2,1-2H3,(H,26,29)/t18-,21?/m1/s1.
What are the key properties of N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide has a molecular weight of 505.71 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 10278947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).