N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide

C17H21ClN2O2S — CID 126970796

IUPACN-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H21ClN2O2S/c1-23(21,22)20-11-5-10-19-13-14-8-9-16(17(18)12-14)15-6-3-2-4-7-15/h2-4,6-9,12,19-20H,5,10-11,13H2,1H3
InChIKeyLUZVYKGXPCFBGZ-UHFFFAOYSA-N
MW352.89 g/mol
LogP3.04
Rot. Bonds8

About N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide

N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide (PubChem CID 126970796) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide
PubChem CID126970796
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC NameN-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H21ClN2O2S/c1-23(21,22)20-11-5-10-19-13-14-8-9-16(17(18)12-14)15-6-3-2-4-7-15/h2-4,6-9,12,19-20H,5,10-11,13H2,1H3
InChIKeyLUZVYKGXPCFBGZ-UHFFFAOYSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 137649161
trans-(1S,2R)-N-[(3-chloro-4-methylphenyl)methyl]-2-phenylcyclopropan-1-amine
CID 145983937
N-[[2-(3-chlorophenyl)-6-fluorophenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 46891019
(3-Chloranyl-4-Phenyl-Phenyl)methyl-Methyl-Azanium
CID 108392771
(3-Chloranyl-4-Phenyl-Phenyl)methyl-Propyl-Azanium
CID 108392782
(3-Chloranyl-4-Phenyl-Phenyl)methyl-Ethyl-Azanium
CID 108392784
N-(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)acetamide
CID 122391188
N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine
CID 126970795
N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide;hydrochloride
CID 137632109
N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine;dihydrochloride
CID 137637577
N-[(3-chloro-4-phenylphenyl)methyl]propan-1-amine;hydrochloride
CID 137638795
N-[(3-chloro-4-phenylphenyl)methyl]ethanamine;hydrochloride
CID 137660038

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide (CID 126970796) is N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide?
The InChIKey is LUZVYKGXPCFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-23(21,22)20-11-5-10-19-13-14-8-9-16(17(18)12-14)15-6-3-2-4-7-15/h2-4,6-9,12,19-20H,5,10-11,13H2,1H3.
What are the key properties of N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide?
N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide has a molecular weight of 352.89 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 126970796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).