phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate

C19H18ClNO4S — CID 172555120

IUPACphenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate
SMILESCC(C)(C#Cc1cc(NC(=O)Oc2ccccc2)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C19H18ClNO4S/c1-19(2,26(3,23)24)12-11-14-13-15(9-10-17(14)20)21-18(22)25-16-7-5-4-6-8-16/h4-10,13H,1-3H3,(H,21,22)
InChIKeyIBTXQUHUILGFPL-UHFFFAOYSA-N
MW391.88 g/mol
LogP4.13
Rot. Bonds3

About phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate

phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate (PubChem CID 172555120) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate
PubChem CID172555120
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Namephenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate
SMILESCC(C)(C#Cc1cc(NC(=O)Oc2ccccc2)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C19H18ClNO4S/c1-19(2,26(3,23)24)12-11-14-13-15(9-10-17(14)20)21-18(22)25-16-7-5-4-6-8-16/h4-10,13H,1-3H3,(H,21,22)
InChIKeyIBTXQUHUILGFPL-UHFFFAOYSA-N
XLogP4.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N-[4-chloro-3-(trifluoromethoxy)phenyl]carbamate
CID 118233955
phenyl N-[4-(2,4-dichlorophenyl)sulfonylphenyl]carbamate
CID 142402098
methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate
CID 171353983
phenyl N-(4-iodophenyl)carbamate
CID 73442286
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
3,5-dichloro-4-(phenoxycarbonylamino)benzoic acid
CID 82811858
ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
CID 178164704
phenyl N-(3-hydroxy-4-methoxyphenyl)carbamate
CID 60637496
phenyl N-(3-methyl-4-phenoxyphenyl)carbamate
CID 139442804
phenyl N-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]carbamate
CID 86679381
phenyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 61215909
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate?
The IUPAC name of phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate (CID 172555120) is phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate?
The canonical SMILES for phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate is CC(C)(C#Cc1cc(NC(=O)Oc2ccccc2)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate?
The InChIKey is IBTXQUHUILGFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-19(2,26(3,23)24)12-11-14-13-15(9-10-17(14)20)21-18(22)25-16-7-5-4-6-8-16/h4-10,13H,1-3H3,(H,21,22).
What are the key properties of phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate?
phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate has a molecular weight of 391.88 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate is sourced from PubChem (CID 172555120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).