N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline

C11H16N2O4S2 — CID 115756041

IUPACN-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
SMILESCSC(C)CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S2/c1-8(18-2)7-12-10-5-4-9(19(3,16)17)6-11(10)13(14)15/h4-6,8,12H,7H2,1-3H3
InChIKeyCGAFXZFIXKRDGP-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.16
Rot. Bonds6

About N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline

N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline (PubChem CID 115756041) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
PubChem CID115756041
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC NameN-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
SMILESCSC(C)CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S2/c1-8(18-2)7-12-10-5-4-9(19(3,16)17)6-11(10)13(14)15/h4-6,8,12H,7H2,1-3H3
InChIKeyCGAFXZFIXKRDGP-UHFFFAOYSA-N
XLogP2.16
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905
2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 46530941
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 51964340
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide
CID 133296525
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline (CID 115756041) is N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline is CSC(C)CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline?
The InChIKey is CGAFXZFIXKRDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-8(18-2)7-12-10-5-4-9(19(3,16)17)6-11(10)13(14)15/h4-6,8,12H,7H2,1-3H3.
What are the key properties of N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline?
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline has a molecular weight of 304.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 115756041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).