acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate

C16H19ClN2O3S — CID 174293454

IUPACacetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
SMILESCC#N.O.O=S(=O)(NCCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2S.C2H3N.H2O/c15-13-6-8-14(9-7-13)19(17,18)16-11-10-12-4-2-1-3-5-12;1-2-3;/h1-9,16H,10-11H2;1H3;1H2
InChIKeyQBYCCDWIRKZQPB-UHFFFAOYSA-N
MW354.86 g/mol
LogP2.57
Rot. Bonds5

About acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate

acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate (PubChem CID 174293454) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate.

Molecular Properties

Compound Nameacetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
PubChem CID174293454
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Nameacetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
SMILESCC#N.O.O=S(=O)(NCCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2S.C2H3N.H2O/c15-13-6-8-14(9-7-13)19(17,18)16-11-10-12-4-2-1-3-5-12;1-2-3;/h1-9,16H,10-11H2;1H3;1H2
InChIKeyQBYCCDWIRKZQPB-UHFFFAOYSA-N
XLogP2.57
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzenesulfonyl chloride
CID 15166823
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)benzenesulfonamide
CID 61380567
4-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4110983
3-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 3482248
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
4-methylsulfanyl-N-(2-phenylethyl)benzenesulfonamide
CID 961989
4-fluoro-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 7314460
4-(benzenesulfonamido)-N-(2-phenylethyl)benzenesulfonamide
CID 5222462
4-hydrazinyl-N-(2-phenylethyl)benzenesulfonamide
CID 43454992

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate?
The IUPAC name of acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate (CID 174293454) is acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate.
What is the SMILES notation for acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate?
The canonical SMILES for acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate is CC#N.O.O=S(=O)(NCCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate?
The InChIKey is QBYCCDWIRKZQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S.C2H3N.H2O/c15-13-6-8-14(9-7-13)19(17,18)16-11-10-12-4-2-1-3-5-12;1-2-3;/h1-9,16H,10-11H2;1H3;1H2.
What are the key properties of acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate?
acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate has a molecular weight of 354.86 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate is sourced from PubChem (CID 174293454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).