N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide

C18H18ClNO2S — CID 90552853

IUPACN-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC#Cc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C18H18ClNO2S/c1-13-10-14(2)18(15(3)11-13)23(21,22)20-9-5-7-16-6-4-8-17(19)12-16/h4,6,8,10-12,20H,9H2,1-3H3
InChIKeyBVRLPRNQSQLMLM-UHFFFAOYSA-N
MW347.87 g/mol
LogP3.60
Rot. Bonds3

About N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide

N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 90552853) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID90552853
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC NameN-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC#Cc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C18H18ClNO2S/c1-13-10-14(2)18(15(3)11-13)23(21,22)20-9-5-7-16-6-4-8-17(19)12-16/h4,6,8,10-12,20H,9H2,1-3H3
InChIKeyBVRLPRNQSQLMLM-UHFFFAOYSA-N
XLogP3.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide
CID 90552867
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide
CID 90552885
N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
CID 90553206
3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331896
4-[3-[(3-chlorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553487
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331905
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide
CID 97252215
N-ethyl-2,4,6-trimethylbenzenesulfonamide;molecular hydrogen
CID 142348370

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide (CID 90552853) is N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCC#Cc2cccc(Cl)c2)c(C)c1.
What is the InChIKey of N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is BVRLPRNQSQLMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-13-10-14(2)18(15(3)11-13)23(21,22)20-9-5-7-16-6-4-8-17(19)12-16/h4,6,8,10-12,20H,9H2,1-3H3.
What are the key properties of N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 347.87 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 90552853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).