N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride

C14H22Cl2N2O3S — CID 23335676

IUPACN-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NC(CCCCN)C(=O)CCl)cc1.Cl
InChIInChI=1S/C14H21ClN2O3S.ClH/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16;/h5-8,13,17H,2-4,9-10,16H2,1H3;1H
InChIKeyYFCUZWYIPBUQBD-UHFFFAOYSA-N
MW369.31 g/mol
LogP2.00
Rot. Bonds9

About N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride

N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 23335676) has the molecular formula C14H22Cl2N2O3S and a molecular weight of 369.31 g/mol. Its IUPAC name is N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride
PubChem CID23335676
Molecular FormulaC14H22Cl2N2O3S
Molecular Weight369.31 g/mol
Exact Mass368.07
IUPAC NameN-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NC(CCCCN)C(=O)CCl)cc1.Cl
InChIInChI=1S/C14H21ClN2O3S.ClH/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16;/h5-8,13,17H,2-4,9-10,16H2,1H3;1H
InChIKeyYFCUZWYIPBUQBD-UHFFFAOYSA-N
XLogP2.00
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride (CID 23335676) is N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NC(CCCCN)C(=O)CCl)cc1.Cl.
What is the InChIKey of N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is YFCUZWYIPBUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S.ClH/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16;/h5-8,13,17H,2-4,9-10,16H2,1H3;1H.
What are the key properties of N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride?
N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 369.31 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 23335676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).