cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide

C16H21N3O3S — CID 52531851

IUPACcis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N=C2CCCN2C)cc1
InChIInChI=1S/C16H21N3O3S/c1-11-10-14(11)16(20)17-12-5-7-13(8-6-12)23(21,22)18-15-4-3-9-19(15)2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,20)/t11-,14+/m1/s1
InChIKeyVXUXLNIIKDPYBX-RISCZKNCSA-N
MW335.43 g/mol
LogP2.09
Rot. Bonds4

About cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide (PubChem CID 52531851) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
PubChem CID52531851
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namecis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N=C2CCCN2C)cc1
InChIInChI=1S/C16H21N3O3S/c1-11-10-14(11)16(20)17-12-5-7-13(8-6-12)23(21,22)18-15-4-3-9-19(15)2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,20)/t11-,14+/m1/s1
InChIKeyVXUXLNIIKDPYBX-RISCZKNCSA-N
XLogP2.09
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 98664489
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76884474
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
CID 55968077
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 91939033
4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
CID 55801696
tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate
CID 55968838

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide (CID 52531851) is cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide is C[C@@H]1C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N=C2CCCN2C)cc1.
What is the InChIKey of cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide?
The InChIKey is VXUXLNIIKDPYBX-RISCZKNCSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11-10-14(11)16(20)17-12-5-7-13(8-6-12)23(21,22)18-15-4-3-9-19(15)2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,20)/t11-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 52531851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).