trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C15H20N2O5S — CID 95390266

IUPACtrans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H20N2O5S/c1-15(2)11(12(15)14(19)20)13(18)17-8-7-9-3-5-10(6-4-9)23(16,21)22/h3-6,11-12H,7-8H2,1-2H3,(H,17,18)(H,19,20)(H2,16,21,22)/t11-,12-/m1/s1
InChIKeyNJYFKFKAORHXIL-VXGBXAGGSA-N
MW340.40 g/mol
LogP0.35
Rot. Bonds6

About trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95390266) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95390266
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H20N2O5S/c1-15(2)11(12(15)14(19)20)13(18)17-8-7-9-3-5-10(6-4-9)23(16,21)22/h3-6,11-12H,7-8H2,1-2H3,(H,17,18)(H,19,20)(H2,16,21,22)/t11-,12-/m1/s1
InChIKeyNJYFKFKAORHXIL-VXGBXAGGSA-N
XLogP0.35
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-sulfamoylphenyl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64766938
1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]cyclopentane-1-carboxamide
CID 78909729
N-[2-(4-hydroxyphenyl)ethyl]-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108503154
3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837092
2,2-dimethyl-3-(2-pyridin-3-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835010
2,2-dichloro-1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]cyclopropane-1-carboxamide
CID 46651331
(2R)-N-[2-(4-sulfamoylphenyl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125435841
(2R,5R)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 154569424
3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]oxolane-2-carboxamide
CID 81425700
(E)-N-[2-(4-sulfamoylphenyl)ethyl]but-2-enamide
CID 23320209
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
CID 4548807

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 95390266) is trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is NJYFKFKAORHXIL-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-15(2)11(12(15)14(19)20)13(18)17-8-7-9-3-5-10(6-4-9)23(16,21)22/h3-6,11-12H,7-8H2,1-2H3,(H,17,18)(H,19,20)(H2,16,21,22)/t11-,12-/m1/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95390266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).