N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide

C28H30FN3O5S — CID 22730610

IUPACN-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCCCC2CCCCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H30FN3O5S/c29-24-14-12-22(13-15-24)21-8-10-23(11-9-21)28(33)31-38(36,37)25-16-17-26(27(19-25)32(34)35)30-18-4-7-20-5-2-1-3-6-20/h8-17,19-20,30H,1-7,18H2,(H,31,33)
InChIKeyOMGDKUSPFQUNSS-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.29
Rot. Bonds10

About N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide

N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide (PubChem CID 22730610) has the molecular formula C28H30FN3O5S and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
PubChem CID22730610
Molecular FormulaC28H30FN3O5S
Molecular Weight539.63 g/mol
Exact Mass539.19
IUPAC NameN-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCCCC2CCCCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H30FN3O5S/c29-24-14-12-22(13-15-24)21-8-10-23(11-9-21)28(33)31-38(36,37)25-16-17-26(27(19-25)32(34)35)30-18-4-7-20-5-2-1-3-6-20/h8-17,19-20,30H,1-7,18H2,(H,31,33)
InChIKeyOMGDKUSPFQUNSS-UHFFFAOYSA-N
XLogP6.29
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730263
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide
CID 22730001
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 22730781
N-[4-[[3-(dimethylamino)-2-phenylsulfanylpropyl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730672
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22729987
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730133

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
The IUPAC name of N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide (CID 22730610) is N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide is O=C(NS(=O)(=O)c1ccc(NCCCC2CCCCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
The InChIKey is OMGDKUSPFQUNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O5S/c29-24-14-12-22(13-15-24)21-8-10-23(11-9-21)28(33)31-38(36,37)25-16-17-26(27(19-25)32(34)35)30-18-4-7-20-5-2-1-3-6-20/h8-17,19-20,30H,1-7,18H2,(H,31,33).
What are the key properties of N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide has a molecular weight of 539.63 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide is sourced from PubChem (CID 22730610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).