N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide

C29H23ClINO3S — CID 139037135

IUPACN-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)[C@](NS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(I)=C2c1ccc(Cl)cc1
InChIInChI=1S/C29H23ClINO3S/c1-19-8-15-24(16-9-19)36(33,34)32-29(21-6-4-3-5-7-21)26-18-23(35-2)14-17-25(26)27(28(29)31)20-10-12-22(30)13-11-20/h3-18,32H,1-2H3/t29-/m1/s1
InChIKeyOQTPEEPSXPCDDI-GDLZYMKVSA-N
MW627.93 g/mol
LogP7.09
Rot. Bonds6

About N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide

N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide (PubChem CID 139037135) has the molecular formula C29H23ClINO3S and a molecular weight of 627.93 g/mol. Its IUPAC name is N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide
PubChem CID139037135
Molecular FormulaC29H23ClINO3S
Molecular Weight627.93 g/mol
Exact Mass627.01
IUPAC NameN-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)[C@](NS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(I)=C2c1ccc(Cl)cc1
InChIInChI=1S/C29H23ClINO3S/c1-19-8-15-24(16-9-19)36(33,34)32-29(21-6-4-3-5-7-21)26-18-23(35-2)14-17-25(26)27(28(29)31)20-10-12-22(30)13-11-20/h3-18,32H,1-2H3/t29-/m1/s1
InChIKeyOQTPEEPSXPCDDI-GDLZYMKVSA-N
XLogP7.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.93
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methoxy-2-phenylphenyl)-4-methylbenzenesulfonamide
CID 169370137
N-[4-chloro-2-(3-methoxyphenyl)phenyl]-4-methylbenzenesulfonamide
CID 135075139
N-[[2-(4-methoxyphenyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 129241457
N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide
CID 177253774
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3093672
4-chloro-N-(2-chloro-4-methoxyphenyl)benzenesulfonamide
CID 4994976
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
N-[(1R)-1-(4-methoxyphenyl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102049077
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-[2-(4-chlorophenyl)-2-(2,4,6-trimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 23649731

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide (CID 139037135) is N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide is COc1ccc2c(c1)[C@](NS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(I)=C2c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is OQTPEEPSXPCDDI-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H23ClINO3S/c1-19-8-15-24(16-9-19)36(33,34)32-29(21-6-4-3-5-7-21)26-18-23(35-2)14-17-25(26)27(28(29)31)20-10-12-22(30)13-11-20/h3-18,32H,1-2H3/t29-/m1/s1.
What are the key properties of N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide?
N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 627.93 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139037135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).