N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine

C17H21N3O4S — CID 4841081

IUPACN,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
SMILESCN(C)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H21N3O4S/c1-19(2)17(13-7-5-4-6-8-13)12-18-15-10-9-14(25(3,23)24)11-16(15)20(21)22/h4-11,17-18H,12H2,1-3H3
InChIKeyRWNDXGYKQFIYPY-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.71
Rot. Bonds7

About N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine

N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine (PubChem CID 4841081) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
PubChem CID4841081
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
SMILESCN(C)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H21N3O4S/c1-19(2)17(13-7-5-4-6-8-13)12-18-15-10-9-14(25(3,23)24)11-16(15)20(21)22/h4-11,17-18H,12H2,1-3H3
InChIKeyRWNDXGYKQFIYPY-UHFFFAOYSA-N
XLogP2.71
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.71
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

Wnk1-IN-1
CID 15998580
CB29 (derivative 18)
CID 4800055
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CID 5035142
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CID 7410298
CB29 (derivative 8)
CID 7779027
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2-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylsulfonylaniline
CID 5180732
4-(1-Benzyl-2-phenyl-ethylamino)-N,N-bis-(3-dimethylamino-propyl)-3-nitro-benzenesulfonamide
CID 11180748
N,N-Bis-(3-dimethylamino-propyl)-4-(2,2-diphenyl-ethylamino)-3-nitro-benzenesulfonamide
CID 11376509
2-N,2-N-dimethyl-1-N-(4-methylsulfonyl-2-nitrophenyl)-3-phenylpropane-1,2-diamine
CID 16274091

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine (CID 4841081) is N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine is CN(C)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine?
The InChIKey is RWNDXGYKQFIYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-19(2)17(13-7-5-4-6-8-13)12-18-15-10-9-14(25(3,23)24)11-16(15)20(21)22/h4-11,17-18H,12H2,1-3H3.
What are the key properties of N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine?
N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine has a molecular weight of 363.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 4841081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).