N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide

C18H18Cl2INO3S — CID 155490548

IUPACN-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(O)CCl)/C(Cl)=C(\I)c2ccccc2)cc1
InChIInChI=1S/C18H18Cl2INO3S/c1-13-7-9-16(10-8-13)26(24,25)22(12-15(23)11-19)18(20)17(21)14-5-3-2-4-6-14/h2-10,15,23H,11-12H2,1H3/b18-17-
InChIKeyFQISDNKDNPCLPQ-ZCXUNETKSA-N
MW526.22 g/mol
LogP4.59
Rot. Bonds7

About N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide

N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide (PubChem CID 155490548) has the molecular formula C18H18Cl2INO3S and a molecular weight of 526.22 g/mol. Its IUPAC name is N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide
PubChem CID155490548
Molecular FormulaC18H18Cl2INO3S
Molecular Weight526.22 g/mol
Exact Mass524.94
IUPAC NameN-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(O)CCl)/C(Cl)=C(\I)c2ccccc2)cc1
InChIInChI=1S/C18H18Cl2INO3S/c1-13-7-9-16(10-8-13)26(24,25)22(12-15(23)11-19)18(20)17(21)14-5-3-2-4-6-14/h2-10,15,23H,11-12H2,1H3/b18-17-
InChIKeyFQISDNKDNPCLPQ-ZCXUNETKSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.22
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 102105772
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-(chloromethyl)-4-methyl-N-phenylbenzenesulfonamide
CID 69007007
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 67737076
N-[(E)-1-chloro-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 155490363
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
N-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 7429800
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3410388
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-phenylbenzenesulfonamide
CID 3451825

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide (CID 155490548) is N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(O)CCl)/C(Cl)=C(\I)c2ccccc2)cc1.
What is the InChIKey of N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide?
The InChIKey is FQISDNKDNPCLPQ-ZCXUNETKSA-N. The full InChI is InChI=1S/C18H18Cl2INO3S/c1-13-7-9-16(10-8-13)26(24,25)22(12-15(23)11-19)18(20)17(21)14-5-3-2-4-6-14/h2-10,15,23H,11-12H2,1H3/b18-17-.
What are the key properties of N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide?
N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide has a molecular weight of 526.22 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-hydroxypropyl)-N-[(E)-1-chloro-2-iodo-2-phenylethenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155490548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).