N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide

C23H20ClF2IN4O4S — CID 174456232

IUPACN-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide
SMILESCOc1c(C(=O)NC2CC2Nc2ccc(I)cc2Cl)cc(S(=O)(=O)NCc2ccncc2)c(F)c1F
InChIInChI=1S/C23H20ClF2IN4O4S/c1-35-22-14(23(32)31-18-10-17(18)30-16-3-2-13(27)8-15(16)24)9-19(20(25)21(22)26)36(33,34)29-11-12-4-6-28-7-5-12/h2-9,17-18,29-30H,10-11H2,1H3,(H,31,32)
InChIKeyAYXZJBUEQQJQPA-UHFFFAOYSA-N
MW648.86 g/mol
LogP4.09
Rot. Bonds9

About N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide

N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide (PubChem CID 174456232) has the molecular formula C23H20ClF2IN4O4S and a molecular weight of 648.86 g/mol. Its IUPAC name is N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide
PubChem CID174456232
Molecular FormulaC23H20ClF2IN4O4S
Molecular Weight648.86 g/mol
Exact Mass647.99
IUPAC NameN-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide
SMILESCOc1c(C(=O)NC2CC2Nc2ccc(I)cc2Cl)cc(S(=O)(=O)NCc2ccncc2)c(F)c1F
InChIInChI=1S/C23H20ClF2IN4O4S/c1-35-22-14(23(32)31-18-10-17(18)30-16-3-2-13(27)8-15(16)24)9-19(20(25)21(22)26)36(33,34)29-11-12-4-6-28-7-5-12/h2-9,17-18,29-30H,10-11H2,1H3,(H,31,32)
InChIKeyAYXZJBUEQQJQPA-UHFFFAOYSA-N
XLogP4.09
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.86
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide
CID 87966723
2-(2-chloro-4-iodoanilino)-N-cyclopropyl-3,4-difluoro-6-methoxy-5-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 174456234
2-chloro-4-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 110758794
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide
CID 22707228
2,4-difluoro-3-methoxy-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134710117
4-chloro-N-[2-fluoro-4-(pyridin-4-ylmethylsulfamoyl)phenyl]benzamide
CID 18892602
2,3-dichloro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 2127166
5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 12050379
2,5-dimethoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 786081
N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide
CID 87967307
2-chloro-4-iodo-N-(2-pyridin-4-ylethyl)aniline
CID 107606595
2-bromo-4-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 60823464

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide?
The IUPAC name of N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide (CID 174456232) is N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide is COc1c(C(=O)NC2CC2Nc2ccc(I)cc2Cl)cc(S(=O)(=O)NCc2ccncc2)c(F)c1F.
What is the InChIKey of N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide?
The InChIKey is AYXZJBUEQQJQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2IN4O4S/c1-35-22-14(23(32)31-18-10-17(18)30-16-3-2-13(27)8-15(16)24)9-19(20(25)21(22)26)36(33,34)29-11-12-4-6-28-7-5-12/h2-9,17-18,29-30H,10-11H2,1H3,(H,31,32).
What are the key properties of N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide?
N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide has a molecular weight of 648.86 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-iodoanilino)cyclopropyl]-3,4-difluoro-2-methoxy-5-(pyridin-4-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 174456232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).