N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C21H29N3O3S2 — CID 92723797

About N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 92723797) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
• PubChem CID: 92723797
• Molecular Formula: C21H29N3O3S2
• Molecular Weight: 435.62 g/mol
• Exact Mass: 435.17
• IUPAC Name: N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
• SMILES: CC[C@@H](C)N(CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)Cc1cccs1
• InChI: InChI=1S/C21H29N3O3S2/c1-3-16(2)24(15-18-7-5-13-28-18)12-11-22-29(26,27)19-9-10-20-17(14-19)6-4-8-21(25)23-20/h5,7,9-10,13-14,16,22H,3-4,6,8,11-12,15H2,1-2H3,(H,23,25)/t16-/m1/s1
• InChIKey: KLPUKTMZSWRADI-MRXNPFEDSA-N
• XLogP: 3.60
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

The IUPAC name of N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 92723797) is N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

What is the SMILES notation for N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

The canonical SMILES for N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is CC[C@@H](C)N(CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)Cc1cccs1.

What is the InChIKey of N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

The InChIKey is KLPUKTMZSWRADI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-3-16(2)24(15-18-7-5-13-28-18)12-11-22-29(26,27)19-9-10-20-17(14-19)6-4-8-21(25)23-20/h5,7,9-10,13-14,16,22H,3-4,6,8,11-12,15H2,1-2H3,(H,23,25)/t16-/m1/s1.

What are the key properties of N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 435.62 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 92723797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).