N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride

C15H26ClN3O4S — CID 119992357

IUPACN-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)CCC(N)C(C)C)c1C.Cl
InChIInChI=1S/C15H25N3O4S.ClH/c1-10(2)14(16)6-7-17(5)23(21,22)15-9-13(18(19)20)8-11(3)12(15)4;/h8-10,14H,6-7,16H2,1-5H3;1H
InChIKeyXHNSWCXMFBUHGJ-UHFFFAOYSA-N
MW379.91 g/mol
LogP2.63
Rot. Bonds7

About N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride

N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119992357) has the molecular formula C15H26ClN3O4S and a molecular weight of 379.91 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID119992357
Molecular FormulaC15H26ClN3O4S
Molecular Weight379.91 g/mol
Exact Mass379.13
IUPAC NameN-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)CCC(N)C(C)C)c1C.Cl
InChIInChI=1S/C15H25N3O4S.ClH/c1-10(2)14(16)6-7-17(5)23(21,22)15-9-13(18(19)20)8-11(3)12(15)4;/h8-10,14H,6-7,16H2,1-5H3;1H
InChIKeyXHNSWCXMFBUHGJ-UHFFFAOYSA-N
XLogP2.63
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 119991911
N-(3-amino-4-methylpentyl)-N,2-dimethylbenzenesulfonamide
CID 115317722
N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 43574648
methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
CID 39666496
N-(3-amino-4-methylpentyl)-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 119992136
N-(3-amino-4-methylpentyl)-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119991959
N-(3-amino-4-methylpentyl)-4-cyano-N,3-dimethylbenzenesulfonamide
CID 106920625
N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46633654
N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 42947469
N-(3-amino-4-methylpentyl)-2-bromo-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119992368
N-(3-amino-4-methylpentyl)-5-chloro-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 120712336
N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide
CID 51249162

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride (CID 119992357) is N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)CCC(N)C(C)C)c1C.Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is XHNSWCXMFBUHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S.ClH/c1-10(2)14(16)6-7-17(5)23(21,22)15-9-13(18(19)20)8-11(3)12(15)4;/h8-10,14H,6-7,16H2,1-5H3;1H.
What are the key properties of N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride?
N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 379.91 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119992357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).