N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline

C19H26N2O4S — CID 9283324

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESC[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2O4S/c1-12(19-9-13-5-14(10-19)7-15(6-13)11-19)20-17-4-3-16(26(2,24)25)8-18(17)21(22)23/h3-4,8,12-15,20H,5-7,9-11H2,1-2H3/t12-,13?,14?,15?,19?/m0/s1
InChIKeyGUJHYVFVVCQRLW-UHSVVUDUSA-N
MW378.49 g/mol
LogP4.02
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline

N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 9283324) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID9283324
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESC[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2O4S/c1-12(19-9-13-5-14(10-19)7-15(6-13)11-19)20-17-4-3-16(26(2,24)25)8-18(17)21(22)23/h3-4,8,12-15,20H,5-7,9-11H2,1-2H3/t12-,13?,14?,15?,19?/m0/s1
InChIKeyGUJHYVFVVCQRLW-UHSVVUDUSA-N
XLogP4.02
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.02
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]-2,4-dinitroaniline
CID 7325101
4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
CID 9283326
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160232
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
N-[1-(1-adamantyl)ethyl]-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4201638
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 115658965
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861
N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
CID 133388157

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline (CID 9283324) is N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline is C[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is GUJHYVFVVCQRLW-UHSVVUDUSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-12(19-9-13-5-14(10-19)7-15(6-13)11-19)20-17-4-3-16(26(2,24)25)8-18(17)21(22)23/h3-4,8,12-15,20H,5-7,9-11H2,1-2H3/t12-,13?,14?,15?,19?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 378.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 9283324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).