N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide

C17H17ClINO3S — CID 88851961

IUPACN-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1c(Cl)c(C2CC2)cc(NS(=O)(=O)c2ccc(C)cc2)c1I
InChIInChI=1S/C17H17ClINO3S/c1-10-3-7-12(8-4-10)24(21,22)20-14-9-13(11-5-6-11)15(18)17(23-2)16(14)19/h3-4,7-9,11,20H,5-6H2,1-2H3
InChIKeyZKQDRPOWQCYKSU-UHFFFAOYSA-N
MW477.75 g/mol
LogP4.94
Rot. Bonds5

About N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide

N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 88851961) has the molecular formula C17H17ClINO3S and a molecular weight of 477.75 g/mol. Its IUPAC name is N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID88851961
Molecular FormulaC17H17ClINO3S
Molecular Weight477.75 g/mol
Exact Mass476.97
IUPAC NameN-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1c(Cl)c(C2CC2)cc(NS(=O)(=O)c2ccc(C)cc2)c1I
InChIInChI=1S/C17H17ClINO3S/c1-10-3-7-12(8-4-10)24(21,22)20-14-9-13(11-5-6-11)15(18)17(23-2)16(14)19/h3-4,7-9,11,20H,5-6H2,1-2H3
InChIKeyZKQDRPOWQCYKSU-UHFFFAOYSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.75
LogP ≤ 54.94
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

4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
N-[4-(aminomethyl)-2-methoxyphenyl]-4-methylbenzenesulfonamide
CID 104847775
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methylbenzenesulfonamide
CID 121315047
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866
N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442
N-(5-iodo-4-methoxy-2-propan-2-ylphenyl)-4-methylbenzenesulfonamide
CID 130474358
N-(2,4-dibromo-6-chloro-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169370736
N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide
CID 10190802
N-(5-methoxy-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5146130
N-[4-(dimethylamino)-2-methoxyphenyl]-4-methylbenzenesulfonamide
CID 169371060
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
N-(3-chloro-4-methoxy-8-phenyl-5,8-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide
CID 101347129

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide (CID 88851961) is N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide is COc1c(Cl)c(C2CC2)cc(NS(=O)(=O)c2ccc(C)cc2)c1I.
What is the InChIKey of N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is ZKQDRPOWQCYKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClINO3S/c1-10-3-7-12(8-4-10)24(21,22)20-14-9-13(11-5-6-11)15(18)17(23-2)16(14)19/h3-4,7-9,11,20H,5-6H2,1-2H3.
What are the key properties of N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide?
N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 477.75 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-cyclopropyl-2-iodo-3-methoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 88851961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).