4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide

C13H21N3O4S — CID 63002612

IUPAC4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NCCCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-10(2)5-4-8-15-21(19,20)11-6-7-12(14-3)13(9-11)16(17)18/h6-7,9-10,14-15H,4-5,8H2,1-3H3
InChIKeyIYYUOYSEZWRNSI-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.35
Rot. Bonds8

About 4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide

4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide (PubChem CID 63002612) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
PubChem CID63002612
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NCCCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-10(2)5-4-8-15-21(19,20)11-6-7-12(14-3)13(9-11)16(17)18/h6-7,9-10,14-15H,4-5,8H2,1-3H3
InChIKeyIYYUOYSEZWRNSI-UHFFFAOYSA-N
XLogP2.35
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 63961223
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide (CID 63002612) is 4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)NCCCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide?
The InChIKey is IYYUOYSEZWRNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10(2)5-4-8-15-21(19,20)11-6-7-12(14-3)13(9-11)16(17)18/h6-7,9-10,14-15H,4-5,8H2,1-3H3.
What are the key properties of 4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide?
4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63002612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).