N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline

C18H24N2O4S — CID 7410311

IUPACN-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(NCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O4S/c1-25(23,24)15-2-3-16(17(7-15)20(21)22)19-11-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14,19H,4-6,8-11H2,1H3
InChIKeyLDSRPTVIZKKQAG-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.63
Rot. Bonds5

About N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline

N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline (PubChem CID 7410311) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
PubChem CID7410311
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC NameN-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(NCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O4S/c1-25(23,24)15-2-3-16(17(7-15)20(21)22)19-11-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14,19H,4-6,8-11H2,1H3
InChIKeyLDSRPTVIZKKQAG-UHFFFAOYSA-N
XLogP3.63
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9283324
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861
3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 51102010
4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 4920567
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 22730781
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide
CID 22730785
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide
CID 22730690
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline (CID 7410311) is N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline is CS(=O)(=O)c1ccc(NCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline?
The InChIKey is LDSRPTVIZKKQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-25(23,24)15-2-3-16(17(7-15)20(21)22)19-11-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14,19H,4-6,8-11H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline?
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline has a molecular weight of 364.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 7410311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).