N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide

C31H33FN4O5S — CID 22730781

IUPACN-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
SMILESCNc1cc(F)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC34CC5CC(CC(C5)C3)C4)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C31H33FN4O5S/c1-33-28-13-24(32)6-8-26(28)22-2-4-23(5-3-22)30(37)35-42(40,41)25-7-9-27(29(14-25)36(38)39)34-18-31-15-19-10-20(16-31)12-21(11-19)17-31/h2-9,13-14,19-21,33-34H,10-12,15-18H2,1H3,(H,35,37)
InChIKeyIIQQISBVXIDDHA-UHFFFAOYSA-N
MW592.69 g/mol
LogP6.19
Rot. Bonds9

About N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide

N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide (PubChem CID 22730781) has the molecular formula C31H33FN4O5S and a molecular weight of 592.69 g/mol. Its IUPAC name is N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
PubChem CID22730781
Molecular FormulaC31H33FN4O5S
Molecular Weight592.69 g/mol
Exact Mass592.22
IUPAC NameN-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
SMILESCNc1cc(F)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC34CC5CC(CC(C5)C3)C4)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C31H33FN4O5S/c1-33-28-13-24(32)6-8-26(28)22-2-4-23(5-3-22)30(37)35-42(40,41)25-7-9-27(29(14-25)36(38)39)34-18-31-15-19-10-20(16-31)12-21(11-19)17-31/h2-9,13-14,19-21,33-34H,10-12,15-18H2,1H3,(H,35,37)
InChIKeyIIQQISBVXIDDHA-UHFFFAOYSA-N
XLogP6.19
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide
CID 22730785
4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide
CID 22730690
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
CID 175757479
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355
N-[4-[[3-(dimethylamino)-2-phenylsulfanylpropyl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730672
4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 118588264
4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide
CID 22730001
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide
CID 175829830
4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730161

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide?
The IUPAC name of N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide (CID 22730781) is N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide.
What is the SMILES notation for N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide?
The canonical SMILES for N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide is CNc1cc(F)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC34CC5CC(CC(C5)C3)C4)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide?
The InChIKey is IIQQISBVXIDDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5S/c1-33-28-13-24(32)6-8-26(28)22-2-4-23(5-3-22)30(37)35-42(40,41)25-7-9-27(29(14-25)36(38)39)34-18-31-15-19-10-20(16-31)12-21(11-19)17-31/h2-9,13-14,19-21,33-34H,10-12,15-18H2,1H3,(H,35,37).
What are the key properties of N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide?
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide has a molecular weight of 592.69 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide is sourced from PubChem (CID 22730781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).