N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide

C27H39N3O4S2 — CID 10230346

IUPACN-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC(N[C@H](C)C4CCCCC4)CC3)s2)c1
InChIInChI=1S/C27H39N3O4S2/c1-20(21-8-4-3-5-9-21)29-23-11-7-16-30(17-15-23)36(32,33)26-14-13-25(35-26)19-28-27(31)22-10-6-12-24(18-22)34-2/h6,10,12-14,18,20-21,23,29H,3-5,7-9,11,15-17,19H2,1-2H3,(H,28,31)/t20-,23?/m1/s1
InChIKeyIYMXZYMDKGDVCP-PPUHSXQSSA-N
MW533.76 g/mol
LogP4.79
Rot. Bonds9

About N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide

N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide (PubChem CID 10230346) has the molecular formula C27H39N3O4S2 and a molecular weight of 533.76 g/mol. Its IUPAC name is N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
PubChem CID10230346
Molecular FormulaC27H39N3O4S2
Molecular Weight533.76 g/mol
Exact Mass533.24
IUPAC NameN-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC(N[C@H](C)C4CCCCC4)CC3)s2)c1
InChIInChI=1S/C27H39N3O4S2/c1-20(21-8-4-3-5-9-21)29-23-11-7-16-30(17-15-23)36(32,33)26-14-13-25(35-26)19-28-27(31)22-10-6-12-24(18-22)34-2/h6,10,12-14,18,20-21,23,29H,3-5,7-9,11,15-17,19H2,1-2H3,(H,28,31)/t20-,23?/m1/s1
InChIKeyIYMXZYMDKGDVCP-PPUHSXQSSA-N
XLogP4.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.76
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide (CID 10230346) is N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC(N[C@H](C)C4CCCCC4)CC3)s2)c1.
What is the InChIKey of N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The InChIKey is IYMXZYMDKGDVCP-PPUHSXQSSA-N. The full InChI is InChI=1S/C27H39N3O4S2/c1-20(21-8-4-3-5-9-21)29-23-11-7-16-30(17-15-23)36(32,33)26-14-13-25(35-26)19-28-27(31)22-10-6-12-24(18-22)34-2/h6,10,12-14,18,20-21,23,29H,3-5,7-9,11,15-17,19H2,1-2H3,(H,28,31)/t20-,23?/m1/s1.
What are the key properties of N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide has a molecular weight of 533.76 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 10230346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).