2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine

C13H21N3O4S — CID 82000112

IUPAC2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
SMILESCCC(CC)(CN)Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-4-13(5-2,9-14)15-10-7-6-8-11(21(3,19)20)12(10)16(17)18/h6-8,15H,4-5,9,14H2,1-3H3
InChIKeyOOQWFOGKMZHCJB-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.93
Rot. Bonds7

About 2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine

2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine (PubChem CID 82000112) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
PubChem CID82000112
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
SMILESCCC(CC)(CN)Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-4-13(5-2,9-14)15-10-7-6-8-11(21(3,19)20)12(10)16(17)18/h6-8,15H,4-5,9,14H2,1-3H3
InChIKeyOOQWFOGKMZHCJB-UHFFFAOYSA-N
XLogP1.93
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
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-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
CID 115752420
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
CID 115553875
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine?
The IUPAC name of 2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine (CID 82000112) is 2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine?
The canonical SMILES for 2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine is CCC(CC)(CN)Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine?
The InChIKey is OOQWFOGKMZHCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-13(5-2,9-14)15-10-7-6-8-11(21(3,19)20)12(10)16(17)18/h6-8,15H,4-5,9,14H2,1-3H3.
What are the key properties of 2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine?
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine has a molecular weight of 315.39 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine is sourced from PubChem (CID 82000112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).