(4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide

C44H52ClN3O6S2 — CID 146545266

About (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide

(4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide (PubChem CID 146545266) has the molecular formula C44H52ClN3O6S2 and a molecular weight of 818.50 g/mol. Its IUPAC name is (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide.

Molecular Properties

• Compound Name: (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide
• PubChem CID: 146545266
• Molecular Formula: C44H52ClN3O6S2
• Molecular Weight: 818.50 g/mol
• Exact Mass: 817.30
• IUPAC Name: (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2/C=N/[S@@](=O)C(C)(C)C)C[C@@]2(CCCc4cc(Cl)ccc42)CO3)cc1
• InChI: InChI=1S/C44H52ClN3O6S2/c1-43(2,3)55(49)46-25-34-12-13-35(34)28-47-29-44(22-6-7-33-23-36(45)14-20-40(33)44)30-54-42-21-19-39(24-41(42)47)56(50,51)48(26-31-8-15-37(52-4)16-9-31)27-32-10-17-38(53-5)18-11-32/h8-11,14-21,23-25,34-35H,6-7,12-13,22,26-30H2,1-5H3/b46-25+/t34-,35-,44-,55-/m0/s1
• InChIKey: TXALCHHNLIUSKB-CXTNBWSNSA-N
• XLogP: 8.78
• TPSA: 97.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.50
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The IUPAC name of (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide (CID 146545266) is (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide.

What is the SMILES notation for (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The canonical SMILES for (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2/C=N/[S@@](=O)C(C)(C)C)C[C@@]2(CCCc4cc(Cl)ccc42)CO3)cc1.

What is the InChIKey of (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The InChIKey is TXALCHHNLIUSKB-CXTNBWSNSA-N. The full InChI is InChI=1S/C44H52ClN3O6S2/c1-43(2,3)55(49)46-25-34-12-13-35(34)28-47-29-44(22-6-7-33-23-36(45)14-20-40(33)44)30-54-42-21-19-39(24-41(42)47)56(50,51)48(26-31-8-15-37(52-4)16-9-31)27-32-10-17-38(53-5)18-11-32/h8-11,14-21,23-25,34-35H,6-7,12-13,22,26-30H2,1-5H3/b46-25+/t34-,35-,44-,55-/m0/s1.

What are the key properties of (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

(4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide has a molecular weight of 818.50 g/mol, XLogP of 8.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide is sourced from PubChem (CID 146545266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).