N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide

C16H23N3O5S — CID 133400732

IUPACN-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
SMILESCS(=O)(=O)c1cc(NCCC(=O)NC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5S/c1-25(23,24)15-11-13(7-8-14(15)19(21)22)17-10-9-16(20)18-12-5-3-2-4-6-12/h7-8,11-12,17H,2-6,9-10H2,1H3,(H,18,20)
InChIKeyMQFHNCIIGKQZSF-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.25
Rot. Bonds7

About N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide

N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide (PubChem CID 133400732) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
PubChem CID133400732
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC NameN-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
SMILESCS(=O)(=O)c1cc(NCCC(=O)NC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5S/c1-25(23,24)15-11-13(7-8-14(15)19(21)22)17-10-9-16(20)18-12-5-3-2-4-6-12/h7-8,11-12,17H,2-6,9-10H2,1H3,(H,18,20)
InChIKeyMQFHNCIIGKQZSF-UHFFFAOYSA-N
XLogP2.25
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.25
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

1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
N-cycloheptyl-3-(3,4-difluoroanilino)propanamide
CID 109031550
N-cycloheptyl-3-(3,4-dichloroanilino)propanamide
CID 109031534
3-(3-bromo-4-methylanilino)-N-cyclopentylpropanamide
CID 109013519
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
3-(4-acetylanilino)-N-cyclohexylpropanamide
CID 109014055
3-(3-acetamidoanilino)-N-cyclohexylpropanamide
CID 109014056
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405074
3-(3-acetylanilino)-N-cyclohexylpropanamide
CID 109014054
N-cyclopentyl-3-(4-ethylanilino)propanamide
CID 109013496
3-(3-chloroanilino)-N-cycloheptylpropanamide
CID 109031475
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide?
The IUPAC name of N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide (CID 133400732) is N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide.
What is the SMILES notation for N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide?
The canonical SMILES for N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide is CS(=O)(=O)c1cc(NCCC(=O)NC2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide?
The InChIKey is MQFHNCIIGKQZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-25(23,24)15-11-13(7-8-14(15)19(21)22)17-10-9-16(20)18-12-5-3-2-4-6-12/h7-8,11-12,17H,2-6,9-10H2,1H3,(H,18,20).
What are the key properties of N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide?
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide has a molecular weight of 369.44 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide is sourced from PubChem (CID 133400732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).