trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide

C20H23ClN2O4S — CID 162101746

IUPACtrans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
SMILESCCOc1ccc(Cl)cc1NC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C20H23ClN2O4S/c1-4-27-16-10-7-13(21)11-15(16)23-19(24)18-17(20(18,2)3)12-5-8-14(9-6-12)28(22,25)26/h5-11,17-18H,4H2,1-3H3,(H,23,24)(H2,22,25,26)/t17-,18+/m0/s1
InChIKeyZEZCTAUQAVBIJC-ZWKOTPCHSA-N
MW422.93 g/mol
LogP3.76
Rot. Bonds6

About trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide

trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide (PubChem CID 162101746) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
PubChem CID162101746
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Nametrans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
SMILESCCOc1ccc(Cl)cc1NC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C20H23ClN2O4S/c1-4-27-16-10-7-13(21)11-15(16)23-19(24)18-17(20(18,2)3)12-5-8-14(9-6-12)28(22,25)26/h5-11,17-18H,4H2,1-3H3,(H,23,24)(H2,22,25,26)/t17-,18+/m0/s1
InChIKeyZEZCTAUQAVBIJC-ZWKOTPCHSA-N
XLogP3.76
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-ethoxyphenyl)-2,2-dicyclohexyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
CID 155531422
4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 149230900
4-[(1S,3S)-3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2,2-dimethylcyclopropyl]benzenesulfonyl chloride
CID 160850173
N-(5-chloro-2-ethoxyphenyl)piperidine-4-carboxamide
CID 54862625
3-amino-N-(5-chloro-2-ethoxyphenyl)propanamide
CID 60927898
1-amino-N-(5-chloro-2-ethoxyphenyl)cyclopropane-1-carboxamide
CID 65463820
5-chloro-N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropyl]-2-methoxybenzamide
CID 25222733
N-(5-chloro-2-ethoxyphenyl)butanamide
CID 61062519
N-(5-chloro-2-ethoxyphenyl)pyrrolidine-3-carboxamide
CID 63005433
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56540594
3-amino-N-(5-chloro-2-ethoxyphenyl)-3-methylbutanamide
CID 64683487
5-amino-N-(5-chloro-2-ethoxyphenyl)-2-methylbenzamide
CID 61290409

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide (CID 162101746) is trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide is CCOc1ccc(Cl)cc1NC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C.
What is the InChIKey of trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide?
The InChIKey is ZEZCTAUQAVBIJC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-4-27-16-10-7-13(21)11-15(16)23-19(24)18-17(20(18,2)3)12-5-8-14(9-6-12)28(22,25)26/h5-11,17-18H,4H2,1-3H3,(H,23,24)(H2,22,25,26)/t17-,18+/m0/s1.
What are the key properties of trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide?
trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide has a molecular weight of 422.93 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 162101746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).