N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C25H24ClN3O4S2 — CID 90865051

About N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90865051) has the molecular formula C25H24ClN3O4S2 and a molecular weight of 530.07 g/mol. Its IUPAC name is N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
• PubChem CID: 90865051
• Molecular Formula: C25H24ClN3O4S2
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.09
• IUPAC Name: N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
• SMILES: O=C(NC(c1ccccc1)c1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1
• InChI: InChI=1S/C25H24ClN3O4S2/c26-21-11-12-22(34-21)35(31,32)29-15-13-25(14-16-29)17-20(28-33-25)24(30)27-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23,28H,13-16H2,(H,27,30)
• InChIKey: XEYJHHJGYKKMPT-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The IUPAC name of N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90865051) is N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

What is the SMILES notation for N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The canonical SMILES for N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1.

What is the InChIKey of N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The InChIKey is XEYJHHJGYKKMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S2/c26-21-11-12-22(34-21)35(31,32)29-15-13-25(14-16-29)17-20(28-33-25)24(30)27-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23,28H,13-16H2,(H,27,30).

What are the key properties of N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 530.07 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90865051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).