trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide

C19H21N3O6S — CID 51959130

IUPACtrans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@@H]3[N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C19H21N3O6S/c1-3-28-15-8-6-13(7-9-15)21-29(26,27)18-10-14(5-4-12(18)2)20-19(23)16-11-17(16)22(24)25/h4-10,16-17,21H,3,11H2,1-2H3,(H,20,23)/t16-,17-/m0/s1
InChIKeyYDVFWTYSIQIQLG-IRXDYDNUSA-N
MW419.46 g/mol
LogP2.80
Rot. Bonds8

About trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide

trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 51959130) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID51959130
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Nametrans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@@H]3[N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C19H21N3O6S/c1-3-28-15-8-6-13(7-9-15)21-29(26,27)18-10-14(5-4-12(18)2)20-19(23)16-11-17(16)22(24)25/h4-10,16-17,21H,3,11H2,1-2H3,(H,20,23)/t16-,17-/m0/s1
InChIKeyYDVFWTYSIQIQLG-IRXDYDNUSA-N
XLogP2.80
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide
CID 51951066
N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methylcyclopropane-1-carboxamide
CID 51157569
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide
CID 26852102
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide
CID 30877349
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methylpent-2-enamide
CID 76870673
4-amino-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]butanamide;hydrochloride
CID 119264847
N-cyclopropyl-3-[(4-ethoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 4785355
2-(4-cyanophenoxy)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
CID 26852031
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]thiophene-3-carboxamide
CID 30484505
5-amino-N-(4-ethoxyphenyl)-2-methylbenzenesulfonamide
CID 3310244
5-tert-butyl-N-(4-ethoxyphenyl)-2-methylbenzenesulfonamide
CID 7938594
trans-(1S,2S)-N-[3-[(4-bromophenyl)sulfamoyl]-4-methylphenyl]-2-methylcyclopropane-1-carboxamide
CID 26850175

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide (CID 51959130) is trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide is CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@@H]3[N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is YDVFWTYSIQIQLG-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-3-28-15-8-6-13(7-9-15)21-29(26,27)18-10-14(5-4-12(18)2)20-19(23)16-11-17(16)22(24)25/h4-10,16-17,21H,3,11H2,1-2H3,(H,20,23)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide?
trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 51959130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).