4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide

C15H26N4O4S — CID 42943551

IUPAC4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(CC(C)C)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H26N4O4S/c1-11(2)8-12(18(4)5)10-17-14-7-6-13(24(22,23)16-3)9-15(14)19(20)21/h6-7,9,11-12,16-17H,8,10H2,1-5H3
InChIKeyIPNBLXOLZBDVEU-UHFFFAOYSA-N
MW358.46 g/mol
LogP1.89
Rot. Bonds9

About 4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide

4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 42943551) has the molecular formula C15H26N4O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID42943551
Molecular FormulaC15H26N4O4S
Molecular Weight358.46 g/mol
Exact Mass358.17
IUPAC Name4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(CC(C)C)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H26N4O4S/c1-11(2)8-12(18(4)5)10-17-14-7-6-13(24(22,23)16-3)9-15(14)19(20)21/h6-7,9,11-12,16-17H,8,10H2,1-5H3
InChIKeyIPNBLXOLZBDVEU-UHFFFAOYSA-N
XLogP1.89
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.89
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

(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905
2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 46530941
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 30790767
4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide
CID 26472281
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide (CID 42943551) is 4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NCC(CC(C)C)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is IPNBLXOLZBDVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O4S/c1-11(2)8-12(18(4)5)10-17-14-7-6-13(24(22,23)16-3)9-15(14)19(20)21/h6-7,9,11-12,16-17H,8,10H2,1-5H3.
What are the key properties of 4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42943551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).