4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide

C13H21N3O4S — CID 63198184

IUPAC4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
SMILESCNC(Cc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)12(15-4)7-9-5-6-10(21(14,19)20)8-11(9)16(17)18/h5-6,8,12,15H,7H2,1-4H3,(H2,14,19,20)
InChIKeyPKEFSAVWMCWDEL-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.42
Rot. Bonds5

About 4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide

4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide (PubChem CID 63198184) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
PubChem CID63198184
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
SMILESCNC(Cc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)12(15-4)7-9-5-6-10(21(14,19)20)8-11(9)16(17)18/h5-6,8,12,15H,7H2,1-4H3,(H2,14,19,20)
InChIKeyPKEFSAVWMCWDEL-UHFFFAOYSA-N
XLogP1.42
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
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

1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 63198002
3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
CID 63196547
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine
CID 63198005
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197153
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 63199545
N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine
CID 83271531
N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine
CID 83003499
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide (CID 63198184) is 4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide is CNC(Cc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide?
The InChIKey is PKEFSAVWMCWDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-13(2,3)12(15-4)7-9-5-6-10(21(14,19)20)8-11(9)16(17)18/h5-6,8,12,15H,7H2,1-4H3,(H2,14,19,20).
What are the key properties of 4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide?
4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63198184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).