6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H24N2O7S — CID 45312079

IUPAC6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)C3CC=CCC3C(=O)O)c2)cc1
InChIInChI=1S/C22H24N2O7S/c1-30-15-9-7-14(8-10-15)24-32(28,29)16-11-12-20(31-2)19(13-16)23-21(25)17-5-3-4-6-18(17)22(26)27/h3-4,7-13,17-18,24H,5-6H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyQQTSRRXGZGZYDI-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.11
Rot. Bonds8

About 6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 45312079) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is 6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID45312079
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)C3CC=CCC3C(=O)O)c2)cc1
InChIInChI=1S/C22H24N2O7S/c1-30-15-9-7-14(8-10-15)24-32(28,29)16-11-12-20(31-2)19(13-16)23-21(25)17-5-3-4-6-18(17)22(26)27/h3-4,7-13,17-18,24H,5-6H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyQQTSRRXGZGZYDI-UHFFFAOYSA-N
XLogP3.11
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42889557
cis-(1S,2R)-2-[(2,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320591
trans-(1R,2R)-2-[(2-methoxy-5-sulfamoylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 129365678
N-[2-methoxy-5-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide
CID 26951375
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-disulfonamide
CID 3106646
N-(2-methoxy-5-sulfamoylphenyl)-2-methylcyclopropane-1-carboxamide
CID 47154229
(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39729016
6-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744696
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]cyclopentanecarboxamide
CID 2649885
(1S,6R)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1009398
N-[5-[(3,4-difluorophenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 7514306

Frequently Asked Questions

What is the IUPAC name of 6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 45312079) is 6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)C3CC=CCC3C(=O)O)c2)cc1.
What is the InChIKey of 6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QQTSRRXGZGZYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-30-15-9-7-14(8-10-15)24-32(28,29)16-11-12-20(31-2)19(13-16)23-21(25)17-5-3-4-6-18(17)22(26)27/h3-4,7-13,17-18,24H,5-6H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-methoxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 45312079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).