N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide

C15H21ClN2O4S — CID 11164300

IUPACN-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCCCN)C(=O)C(=O)CCl)cc1
InChIInChI=1S/C15H21ClN2O4S/c1-11-5-7-12(8-6-11)23(21,22)18-13(4-2-3-9-17)15(20)14(19)10-16/h5-8,13,18H,2-4,9-10,17H2,1H3
InChIKeyIUHGHOVBOZSLNU-UHFFFAOYSA-N
MW360.86 g/mol
LogP1.15
Rot. Bonds10

About N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide

N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide (PubChem CID 11164300) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide
PubChem CID11164300
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC NameN-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCCCN)C(=O)C(=O)CCl)cc1
InChIInChI=1S/C15H21ClN2O4S/c1-11-5-7-12(8-6-11)23(21,22)18-13(4-2-3-9-17)15(20)14(19)10-16/h5-8,13,18H,2-4,9-10,17H2,1H3
InChIKeyIUHGHOVBOZSLNU-UHFFFAOYSA-N
XLogP1.15
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide
CID 4427
naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3036622
(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride
CID 14082457
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid
CID 126806676
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
(2R)-6-amino-N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20646766
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride
CID 23516240
2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride
CID 71384812
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-(1-amino-4,4-dimethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 106357500

Frequently Asked Questions

What is the IUPAC name of N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide (CID 11164300) is N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CCCCN)C(=O)C(=O)CCl)cc1.
What is the InChIKey of N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide?
The InChIKey is IUHGHOVBOZSLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-11-5-7-12(8-6-11)23(21,22)18-13(4-2-3-9-17)15(20)14(19)10-16/h5-8,13,18H,2-4,9-10,17H2,1H3.
What are the key properties of N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide?
N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide has a molecular weight of 360.86 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11164300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).