N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

C27H42N4O4S — CID 71129038

About N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (PubChem CID 71129038) has the molecular formula C27H42N4O4S and a molecular weight of 518.72 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
• PubChem CID: 71129038
• Molecular Formula: C27H42N4O4S
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.29
• IUPAC Name: N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NC2=CCC(N3CCCC(N(C)C)CC3)C=C2)c(C)c1
• InChI: InChI=1S/C27H42N4O4S/c1-20-18-25(35-6)19-21(2)27(20)36(33,34)30(5)16-14-26(32)28-22-9-11-24(12-10-22)31-15-7-8-23(13-17-31)29(3)4/h9-11,18-19,23-24H,7-8,12-17H2,1-6H3,(H,28,32)
• InChIKey: DRYDAQJAFQEVFW-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The IUPAC name of N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (CID 71129038) is N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

What is the SMILES notation for N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The canonical SMILES for N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NC2=CCC(N3CCCC(N(C)C)CC3)C=C2)c(C)c1.

What is the InChIKey of N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The InChIKey is DRYDAQJAFQEVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4S/c1-20-18-25(35-6)19-21(2)27(20)36(33,34)30(5)16-14-26(32)28-22-9-11-24(12-10-22)31-15-7-8-23(13-17-31)29(3)4/h9-11,18-19,23-24H,7-8,12-17H2,1-6H3,(H,28,32).

What are the key properties of N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide has a molecular weight of 518.72 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is sourced from PubChem (CID 71129038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).