trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide

C21H25N3O6S — CID 30894530

IUPACtrans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)[C@@H]3C[C@H]3C)ccc2OC)cc1
InChIInChI=1S/C21H25N3O6S/c1-13-10-17(13)21(26)22-12-20(25)23-15-6-9-18(30-3)19(11-15)31(27,28)24-14-4-7-16(29-2)8-5-14/h4-9,11,13,17,24H,10,12H2,1-3H3,(H,22,26)(H,23,25)/t13-,17-/m1/s1
InChIKeyQKSOEMGTOMMGMT-CXAGYDPISA-N
MW447.51 g/mol
LogP2.22
Rot. Bonds9

About trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 30894530) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
PubChem CID30894530
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Nametrans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)[C@@H]3C[C@H]3C)ccc2OC)cc1
InChIInChI=1S/C21H25N3O6S/c1-13-10-17(13)21(26)22-12-20(25)23-15-6-9-18(30-3)19(11-15)31(27,28)24-14-4-7-16(29-2)8-5-14/h4-9,11,13,17,24H,10,12H2,1-3H3,(H,22,26)(H,23,25)/t13-,17-/m1/s1
InChIKeyQKSOEMGTOMMGMT-CXAGYDPISA-N
XLogP2.22
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methylcyclopropane-1-carboxamide
CID 51157569
N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-methylsulfanylacetamide
CID 4788054
3-ethylsulfanyl-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 55790257
cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide
CID 51951066
N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 26851497
4-(2,5-dimethylphenyl)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxobutanamide
CID 4968937
2-(2-fluorophenoxy)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3279228
cis-(1R,2S)-N-[2-[4-[(2,6-dichlorophenyl)sulfonylamino]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 30893685
4-(4-ethoxyphenyl)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxobutanamide
CID 4851333
3,5-difluoro-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 26851473
1-[4-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]-3-methylurea
CID 46518710
tert-butyl N-[3-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyanilino]-3-oxopropyl]carbamate
CID 26259494

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide (CID 30894530) is trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)[C@@H]3C[C@H]3C)ccc2OC)cc1.
What is the InChIKey of trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is QKSOEMGTOMMGMT-CXAGYDPISA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-13-10-17(13)21(26)22-12-20(25)23-15-6-9-18(30-3)19(11-15)31(27,28)24-14-4-7-16(29-2)8-5-14/h4-9,11,13,17,24H,10,12H2,1-3H3,(H,22,26)(H,23,25)/t13-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 30894530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).