cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide

C21H24N2O2S — CID 51873302

IUPACcis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
SMILESCc1ccc(Sc2ccc(NC(=O)CNC(=O)[C@@H]3C[C@@H]3C)cc2)cc1C
InChIInChI=1S/C21H24N2O2S/c1-13-4-7-18(10-14(13)2)26-17-8-5-16(6-9-17)23-20(24)12-22-21(25)19-11-15(19)3/h4-10,15,19H,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-,19+/m0/s1
InChIKeyXIHBNVBXBLVSNP-HNAYVOBHSA-N
MW368.50 g/mol
LogP4.17
Rot. Bonds6

About cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 51873302) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
PubChem CID51873302
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Namecis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
SMILESCc1ccc(Sc2ccc(NC(=O)CNC(=O)[C@@H]3C[C@@H]3C)cc2)cc1C
InChIInChI=1S/C21H24N2O2S/c1-13-4-7-18(10-14(13)2)26-17-8-5-16(6-9-17)23-20(24)12-22-21(25)19-11-15(19)3/h4-10,15,19H,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-,19+/m0/s1
InChIKeyXIHBNVBXBLVSNP-HNAYVOBHSA-N
XLogP4.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide
CID 51968728
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-methoxyacetamide
CID 17488047
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
CID 7851395
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 8018940
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]oxolane-2-carboxamide
CID 24658670
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 7925162
trans-(1R,2R)-N-[2-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 30894530
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(9-oxoacridin-10-yl)acetamide
CID 16583700
cis-(1R,2S)-N-[2-[4-[(2,6-dichlorophenyl)sulfonylamino]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 30893685
1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea
CID 8660488
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 26888725
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 8962484

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide (CID 51873302) is cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide is Cc1ccc(Sc2ccc(NC(=O)CNC(=O)[C@@H]3C[C@@H]3C)cc2)cc1C.
What is the InChIKey of cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is XIHBNVBXBLVSNP-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-13-4-7-18(10-14(13)2)26-17-8-5-16(6-9-17)23-20(24)12-22-21(25)19-11-15(19)3/h4-10,15,19H,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-,19+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 51873302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).