(3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide

C28H31ClN2O4S — CID 146595490

About (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide

(3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide (PubChem CID 146595490) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide.

Molecular Properties

• Compound Name: (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide
• PubChem CID: 146595490
• Molecular Formula: C28H31ClN2O4S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.17
• IUPAC Name: (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide
• SMILES: C=C/C(=C\C=C/C)CC(=O)NS(=O)(=O)c1ccc2c(c1)N(C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C28H31ClN2O4S/c1-4-6-8-20(5-2)15-27(32)30-36(33,34)23-11-13-26-25(17-23)31(3)18-28(19-35-26)14-7-9-21-16-22(29)10-12-24(21)28/h4-6,8,10-13,16-17H,2,7,9,14-15,18-19H2,1,3H3,(H,30,32)/b6-4-,20-8+/t28-/m0/s1
• InChIKey: SLHTUZICKGOCCC-IBAOOIRZSA-N
• XLogP: 5.33
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide?

The IUPAC name of (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide (CID 146595490) is (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide.

What is the SMILES notation for (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide?

The canonical SMILES for (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide is C=C/C(=C\C=C/C)CC(=O)NS(=O)(=O)c1ccc2c(c1)N(C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide?

The InChIKey is SLHTUZICKGOCCC-IBAOOIRZSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-4-6-8-20(5-2)15-27(32)30-36(33,34)23-11-13-26-25(17-23)31(3)18-28(19-35-26)14-7-9-21-16-22(29)10-12-24(21)28/h4-6,8,10-13,16-17H,2,7,9,14-15,18-19H2,1,3H3,(H,30,32)/b6-4-,20-8+/t28-/m0/s1.

What are the key properties of (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide?

(3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide has a molecular weight of 527.09 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide is sourced from PubChem (CID 146595490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).