N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide

C19H23NO5S2 — CID 46300359

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(CN(C2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H23NO5S2/c1-15-6-8-19(9-7-15)27(23,24)20(17-10-11-26(21,22)14-17)13-16-4-3-5-18(12-16)25-2/h3-9,12,17H,10-11,13-14H2,1-2H3
InChIKeyPHVXXWWBBXRCAY-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.38
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 46300359) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID46300359
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(CN(C2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H23NO5S2/c1-15-6-8-19(9-7-15)27(23,24)20(17-10-11-26(21,22)14-17)13-16-4-3-5-18(12-16)25-2/h3-9,12,17H,10-11,13-14H2,1-2H3
InChIKeyPHVXXWWBBXRCAY-UHFFFAOYSA-N
XLogP2.38
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
CID 46300366
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17013291
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-(1,1-dioxothiolan-3-yl)-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 3152086
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide
CID 55366851
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]imidazol-2-yl]methyl]-4-methylbenzenesulfonamide
CID 42819974
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 51284591
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27316511

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide (CID 46300359) is N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide is COc1cccc(CN(C2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is PHVXXWWBBXRCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-15-6-8-19(9-7-15)27(23,24)20(17-10-11-26(21,22)14-17)13-16-4-3-5-18(12-16)25-2/h3-9,12,17H,10-11,13-14H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 409.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46300359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).