trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate

C21H23N2O5S- — CID 6958871

IUPACtrans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-14-6-12-17(13-7-14)29(27,28)23-16-10-8-15(9-11-16)22-20(24)18-4-2-3-5-19(18)21(25)26/h6-13,18-19,23H,2-5H2,1H3,(H,22,24)(H,25,26)/p-1/t18-,19-/m0/s1
InChIKeyDRYNNGBUJCIXDG-OALUTQOASA-M
MW415.49 g/mol
LogP2.29
Rot. Bonds6

About trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate

trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6958871) has the molecular formula C21H23N2O5S- and a molecular weight of 415.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID6958871
Molecular FormulaC21H23N2O5S-
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Nametrans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-14-6-12-17(13-7-14)29(27,28)23-16-10-8-15(9-11-16)22-20(24)18-4-2-3-5-19(18)21(25)26/h6-13,18-19,23H,2-5H2,1H3,(H,22,24)(H,25,26)/p-1/t18-,19-/m0/s1
InChIKeyDRYNNGBUJCIXDG-OALUTQOASA-M
XLogP2.29
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 11918369
cis-(1R,2S)-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978147
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738361
3-methylidene-1-N,2-N-bis[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1,2-dicarboxamide
CID 5216824
cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978999
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylcyclohexanecarboxamide
CID 1350854
trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964051
N-(4-methylphenyl)-2-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 177026780

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 6958871) is trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate is Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is DRYNNGBUJCIXDG-OALUTQOASA-M. The full InChI is InChI=1S/C21H24N2O5S/c1-14-6-12-17(13-7-14)29(27,28)23-16-10-8-15(9-11-16)22-20(24)18-4-2-3-5-19(18)21(25)26/h6-13,18-19,23H,2-5H2,1H3,(H,22,24)(H,25,26)/p-1/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate?
trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6958871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).