4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide

C18H23ClN2O3S — CID 4787505

IUPAC4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCCCn1c(C)cc(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H23ClN2O3S/c1-5-10-21-13(2)11-17(14(21)3)18(22)12-20(4)25(23,24)16-8-6-15(19)7-9-16/h6-9,11H,5,10,12H2,1-4H3
InChIKeyWSYCLRQQDQHCRZ-UHFFFAOYSA-N
MW382.91 g/mol
LogP3.67
Rot. Bonds7

About 4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide

4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide (PubChem CID 4787505) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
PubChem CID4787505
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCCCn1c(C)cc(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H23ClN2O3S/c1-5-10-21-13(2)11-17(14(21)3)18(22)12-20(4)25(23,24)16-8-6-15(19)7-9-16/h6-9,11H,5,10,12H2,1-4H3
InChIKeyWSYCLRQQDQHCRZ-UHFFFAOYSA-N
XLogP3.67
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide (CID 4787505) is 4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide is CCCn1c(C)cc(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
The InChIKey is WSYCLRQQDQHCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3S/c1-5-10-21-13(2)11-17(14(21)3)18(22)12-20(4)25(23,24)16-8-6-15(19)7-9-16/h6-9,11H,5,10,12H2,1-4H3.
What are the key properties of 4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide has a molecular weight of 382.91 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 4787505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).