N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide

C41H45N3O6S — CID 123484553

IUPACN-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide
SMILESCOc1ccc(N(C(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc(NCC3CCCCC3)c([N+](=O)[O-])c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C41H45N3O6S/c1-50-39-16-13-34(21-36(39)41-23-28-17-29(24-41)19-30(18-28)25-41)43(40(45)33-12-11-31-9-5-6-10-32(31)20-33)51(48,49)35-14-15-37(38(22-35)44(46)47)42-26-27-7-3-2-4-8-27/h5-6,9-16,20-22,27-30,42H,2-4,7-8,17-19,23-26H2,1H3
InChIKeyVLSDNELJYDGNRN-UHFFFAOYSA-N
MW707.89 g/mol
LogP9.25
Rot. Bonds10

About N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide

N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide (PubChem CID 123484553) has the molecular formula C41H45N3O6S and a molecular weight of 707.89 g/mol. Its IUPAC name is N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide
PubChem CID123484553
Molecular FormulaC41H45N3O6S
Molecular Weight707.89 g/mol
Exact Mass707.30
IUPAC NameN-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide
SMILESCOc1ccc(N(C(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc(NCC3CCCCC3)c([N+](=O)[O-])c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C41H45N3O6S/c1-50-39-16-13-34(21-36(39)41-23-28-17-29(24-41)19-30(18-28)25-41)43(40(45)33-12-11-31-9-5-6-10-32(31)20-33)51(48,49)35-14-15-37(38(22-35)44(46)47)42-26-27-7-3-2-4-8-27/h5-6,9-16,20-22,27-30,42H,2-4,7-8,17-19,23-26H2,1H3
InChIKeyVLSDNELJYDGNRN-UHFFFAOYSA-N
XLogP9.25
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 59.25
H-Bond Donors ≤ 51
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-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175829771
1-(2-methoxy-5-nitrophenyl)adamantane
CID 5305343
N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide
CID 53482440
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide
CID 19211641
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
N-(cyclohexylmethyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 2687868
N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 87316616
N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
CID 107296627
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide?
The IUPAC name of N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide (CID 123484553) is N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide?
The canonical SMILES for N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide is COc1ccc(N(C(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc(NCC3CCCCC3)c([N+](=O)[O-])c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide?
The InChIKey is VLSDNELJYDGNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O6S/c1-50-39-16-13-34(21-36(39)41-23-28-17-29(24-41)19-30(18-28)25-41)43(40(45)33-12-11-31-9-5-6-10-32(31)20-33)51(48,49)35-14-15-37(38(22-35)44(46)47)42-26-27-7-3-2-4-8-27/h5-6,9-16,20-22,27-30,42H,2-4,7-8,17-19,23-26H2,1H3.
What are the key properties of N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide?
N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide has a molecular weight of 707.89 g/mol, XLogP of 9.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide is sourced from PubChem (CID 123484553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).