(4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide

C25H29ClN2O5S — CID 146545474

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide (PubChem CID 146545474) has the molecular formula C25H29ClN2O5S and a molecular weight of 505.04 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide
• PubChem CID: 146545474
• Molecular Formula: C25H29ClN2O5S
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.15
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide
• SMILES: C=C[C@@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCOc3cc(Cl)ccc32)COc2ccc(S(N)(=O)=O)cc21
• InChI: InChI=1S/C25H29ClN2O5S/c1-2-22(29)19-6-3-16(19)13-28-14-25(9-10-32-24-11-17(26)4-7-20(24)25)15-33-23-8-5-18(12-21(23)28)34(27,30)31/h2,4-5,7-8,11-12,16,19,22,29H,1,3,6,9-10,13-15H2,(H2,27,30,31)/t16-,19+,22+,25-/m0/s1
• InChIKey: WCDKDPSMEMOPCP-IVTZASDFSA-N
• XLogP: 3.48
• TPSA: 102.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide (CID 146545474) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide is C=C[C@@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCOc3cc(Cl)ccc32)COc2ccc(S(N)(=O)=O)cc21.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The InChIKey is WCDKDPSMEMOPCP-IVTZASDFSA-N. The full InChI is InChI=1S/C25H29ClN2O5S/c1-2-22(29)19-6-3-16(19)13-28-14-25(9-10-32-24-11-17(26)4-7-20(24)25)15-33-23-8-5-18(12-21(23)28)34(27,30)31/h2,4-5,7-8,11-12,16,19,22,29H,1,3,6,9-10,13-15H2,(H2,27,30,31)/t16-,19+,22+,25-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide has a molecular weight of 505.04 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide is sourced from PubChem (CID 146545474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).