N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline

C17H20N2O5S — CID 9340169

IUPACN-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C17H20N2O5S/c1-4-15(12-5-7-13(24-2)8-6-12)18-16-10-9-14(25(3,22)23)11-17(16)19(20)21/h5-11,15,18H,4H2,1-3H3/t15-/m0/s1
InChIKeyJYCLJABVPWYNAK-HNNXBMFYSA-N
MW364.42 g/mol
LogP3.57
Rot. Bonds7

About N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline

N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 9340169) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID9340169
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C17H20N2O5S/c1-4-15(12-5-7-13(24-2)8-6-12)18-16-10-9-14(25(3,22)23)11-17(16)19(20)21/h5-11,15,18H,4H2,1-3H3/t15-/m0/s1
InChIKeyJYCLJABVPWYNAK-HNNXBMFYSA-N
XLogP3.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.57
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,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
CID 9340096
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile
CID 9340089
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9109227
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine
CID 9340142
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40943682
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline (CID 9340169) is N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline is CC[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is JYCLJABVPWYNAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-4-15(12-5-7-13(24-2)8-6-12)18-16-10-9-14(25(3,22)23)11-17(16)19(20)21/h5-11,15,18H,4H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline?
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 364.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 9340169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).