N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C23H27F3N4O5S — CID 5185963

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCc1ccc(NC(=O)C(C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H27F3N4O5S/c1-15-7-9-18(14-21(15)36(34,35)29-11-5-3-4-6-12-29)28-22(31)16(2)27-19-10-8-17(23(24,25)26)13-20(19)30(32)33/h7-10,13-14,16,27H,3-6,11-12H2,1-2H3,(H,28,31)
InChIKeySHHRYJFQLYARIE-UHFFFAOYSA-N
MW528.55 g/mol
LogP4.93
Rot. Bonds7

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 5185963) has the molecular formula C23H27F3N4O5S and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID5185963
Molecular FormulaC23H27F3N4O5S
Molecular Weight528.55 g/mol
Exact Mass528.17
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCc1ccc(NC(=O)C(C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H27F3N4O5S/c1-15-7-9-18(14-21(15)36(34,35)29-11-5-3-4-6-12-29)28-22(31)16(2)27-19-10-8-17(23(24,25)26)13-20(19)30(32)33/h7-10,13-14,16,27H,3-6,11-12H2,1-2H3,(H,28,31)
InChIKeySHHRYJFQLYARIE-UHFFFAOYSA-N
XLogP4.93
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 54.93
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

(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367
2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 46569060
2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4884990
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
CID 24620463
(2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide
CID 25392666
2-amino-3-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 119263670
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide
CID 26774161
4-methyl-3-piperidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4798285
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 5185963) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide is Cc1ccc(NC(=O)C(C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is SHHRYJFQLYARIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O5S/c1-15-7-9-18(14-21(15)36(34,35)29-11-5-3-4-6-12-29)28-22(31)16(2)27-19-10-8-17(23(24,25)26)13-20(19)30(32)33/h7-10,13-14,16,27H,3-6,11-12H2,1-2H3,(H,28,31).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 528.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 5185963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).