N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide

C19H18BrClN4O3S3 — CID 11577693

About N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide

N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide (PubChem CID 11577693) has the molecular formula C19H18BrClN4O3S3 and a molecular weight of 561.94 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide
• PubChem CID: 11577693
• Molecular Formula: C19H18BrClN4O3S3
• Molecular Weight: 561.94 g/mol
• Exact Mass: 559.94
• IUPAC Name: N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide
• SMILES: O=C1NCCCC[C@H]1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(-c2nsc(Cl)n2)s1
• InChI: InChI=1S/C19H18BrClN4O3S3/c20-13-6-4-12(5-7-13)11-25(14-3-1-2-10-22-18(14)26)31(27,28)16-9-8-15(29-16)17-23-19(21)30-24-17/h4-9,14H,1-3,10-11H2,(H,22,26)/t14-/m1/s1
• InChIKey: NQKATOQOXJJAJA-CQSZACIVSA-N
• XLogP: 4.54
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.94
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide (CID 11577693) is N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide is O=C1NCCCC[C@H]1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(-c2nsc(Cl)n2)s1.

What is the InChIKey of N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide?

The InChIKey is NQKATOQOXJJAJA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18BrClN4O3S3/c20-13-6-4-12(5-7-13)11-25(14-3-1-2-10-22-18(14)26)31(27,28)16-9-8-15(29-16)17-23-19(21)30-24-17/h4-9,14H,1-3,10-11H2,(H,22,26)/t14-/m1/s1.

What are the key properties of N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide?

N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide has a molecular weight of 561.94 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 11577693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).