N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide

C21H22N2O4S — CID 97258923

IUPACN-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2C[C@@H]2c2cccc(OCC)c2)c1
InChIInChI=1S/C21H22N2O4S/c1-3-11-22-28(25,26)18-10-6-8-16(13-18)21(24)23-20-14-19(20)15-7-5-9-17(12-15)27-4-2/h1,5-10,12-13,19-20,22H,4,11,14H2,2H3,(H,23,24)/t19-,20+/m1/s1
InChIKeyIMWSBRSGTGFEOG-UXHICEINSA-N
MW398.48 g/mol
LogP2.28
Rot. Bonds8

About N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide

N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 97258923) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide
PubChem CID97258923
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2C[C@@H]2c2cccc(OCC)c2)c1
InChIInChI=1S/C21H22N2O4S/c1-3-11-22-28(25,26)18-10-6-8-16(13-18)21(24)23-20-14-19(20)15-7-5-9-17(12-15)27-4-2/h1,5-10,12-13,19-20,22H,4,11,14H2,2H3,(H,23,24)/t19-,20+/m1/s1
InChIKeyIMWSBRSGTGFEOG-UXHICEINSA-N
XLogP2.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-[(1R,2R)-2-(3-ethoxyphenyl)cyclopropyl]-2,3-dihydroindole-5-carboxamide
CID 97258913
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
4-ethoxy-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]butanamide
CID 97258997
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 42922356
methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate
CID 55855583
N-cyclopentyl-3-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 9118857
N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-3-(diethylsulfamoyl)benzamide
CID 139011561
N-ethyl-3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]benzamide
CID 46524259
3-ethoxy-N-(5-phenylpyrazolidin-3-yl)benzamide
CID 74640579
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 24550323
N-[(2,4-dimethoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 46590064
N-(4-fluorophenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27006401

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide (CID 97258923) is N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2C[C@@H]2c2cccc(OCC)c2)c1.
What is the InChIKey of N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is IMWSBRSGTGFEOG-UXHICEINSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-11-22-28(25,26)18-10-6-8-16(13-18)21(24)23-20-14-19(20)15-7-5-9-17(12-15)27-4-2/h1,5-10,12-13,19-20,22H,4,11,14H2,2H3,(H,23,24)/t19-,20+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide?
N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 398.48 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 97258923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).