6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide

C25H26ClN3O4S2 — CID 69330798

About 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 69330798) has the molecular formula C25H26ClN3O4S2 and a molecular weight of 532.09 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
• PubChem CID: 69330798
• Molecular Formula: C25H26ClN3O4S2
• Molecular Weight: 532.09 g/mol
• Exact Mass: 531.11
• IUPAC Name: 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
• SMILES: C[C@@H](C(=O)N1CCCc2sccc2C1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
• InChI: InChI=1S/C25H26ClN3O4S2/c1-16(24(30)28-10-2-3-23-19(15-28)9-12-34-23)29-11-8-22(25(29)31)27-35(32,33)21-7-5-17-13-20(26)6-4-18(17)14-21/h4-7,9,12-14,16,22,27H,2-3,8,10-11,15H2,1H3/t16-,22-/m0/s1
• InChIKey: UUFRNJZKQDONFD-AOMKIAJQSA-N
• XLogP: 3.80
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.09
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?

The IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 69330798) is 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide.

What is the SMILES notation for 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?

The canonical SMILES for 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide is C[C@@H](C(=O)N1CCCc2sccc2C1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.

What is the InChIKey of 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?

The InChIKey is UUFRNJZKQDONFD-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H26ClN3O4S2/c1-16(24(30)28-10-2-3-23-19(15-28)9-12-34-23)29-11-8-22(25(29)31)27-35(32,33)21-7-5-17-13-20(26)6-4-18(17)14-21/h4-7,9,12-14,16,22,27H,2-3,8,10-11,15H2,1H3/t16-,22-/m0/s1.

What are the key properties of 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?

6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 532.09 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 69330798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).