N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride

C16H30ClN3O4S2 — CID 119991560

IUPACN-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride
SMILESCCCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)CC(C)(C)CN)cc1.Cl
InChIInChI=1S/C16H29N3O4S2.ClH/c1-5-6-11-24(20,21)18-14-7-9-15(10-8-14)25(22,23)19(4)13-16(2,3)12-17;/h7-10,18H,5-6,11-13,17H2,1-4H3;1H
InChIKeyZECVEQLRVWCLJT-UHFFFAOYSA-N
MW428.02 g/mol
LogP2.26
Rot. Bonds10

About N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 119991560) has the molecular formula C16H30ClN3O4S2 and a molecular weight of 428.02 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride
PubChem CID119991560
Molecular FormulaC16H30ClN3O4S2
Molecular Weight428.02 g/mol
Exact Mass427.14
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride
SMILESCCCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)CC(C)(C)CN)cc1.Cl
InChIInChI=1S/C16H29N3O4S2.ClH/c1-5-6-11-24(20,21)18-14-7-9-15(10-8-14)25(22,23)19(4)13-16(2,3)12-17;/h7-10,18H,5-6,11-13,17H2,1-4H3;1H
InChIKeyZECVEQLRVWCLJT-UHFFFAOYSA-N
XLogP2.26
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.02
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119991423
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-(propylsulfonylamino)benzamide;hydrochloride
CID 119654023
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-phenylbenzenesulfonamide;hydrochloride
CID 119991804
4-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]benzamide;hydrochloride
CID 119991586
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-(methylsulfonylmethyl)benzenesulfonamide;hydrochloride
CID 119991826
4-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]benzamide
CID 79652029
N-(3-amino-2,2-dimethylpropyl)-3-ethylsulfonyl-N-methylbenzenesulfonamide;hydrochloride
CID 119991572
N-(3-amino-2,2-dimethylpropyl)-3-iodo-N-methylbenzenesulfonamide;hydrochloride
CID 119991890
N-(3-amino-2,2-dimethylpropyl)-4-(2-ethoxyethoxy)-N-methylbenzenesulfonamide
CID 119991812
N-(1-aminohexan-2-yl)-4-(butylsulfonylamino)benzenesulfonamide;hydrochloride
CID 119993076
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119991645
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;hydrochloride
CID 119991436

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride (CID 119991560) is N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride is CCCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)CC(C)(C)CN)cc1.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is ZECVEQLRVWCLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4S2.ClH/c1-5-6-11-24(20,21)18-14-7-9-15(10-8-14)25(22,23)19(4)13-16(2,3)12-17;/h7-10,18H,5-6,11-13,17H2,1-4H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 428.02 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-4-(butylsulfonylamino)-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119991560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).