N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C20H21N3O4S — CID 19630854

IUPACN-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H21N3O4S/c1-12-3-8-16(23(26)27)11-18(12)22-19(24)13(2)28-17-9-6-15(7-10-17)21-20(25)14-4-5-14/h3,6-11,13-14H,4-5H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyNGVRBVYUZWBCBV-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.37
Rot. Bonds7

About N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 19630854) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID19630854
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H21N3O4S/c1-12-3-8-16(23(26)27)11-18(12)22-19(24)13(2)28-17-9-6-15(7-10-17)21-20(25)14-4-5-14/h3,6-11,13-14H,4-5H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyNGVRBVYUZWBCBV-UHFFFAOYSA-N
XLogP4.37
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(4-chlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 2957470
(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786080
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 93486233
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
N-[4-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 19630056
N-[(Z)-1-(2-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383965
2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 22780313
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
N-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 22777234
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 19630854) is N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is NGVRBVYUZWBCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12-3-8-16(23(26)27)11-18(12)22-19(24)13(2)28-17-9-6-15(7-10-17)21-20(25)14-4-5-14/h3,6-11,13-14H,4-5H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 399.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 19630854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).