2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide

C20H22ClN3O3S — CID 76555707

IUPAC2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide
SMILESCCC(C(=O)NC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C20H22ClN3O3S/c1-4-20(19(25)22-2,14-8-10-15(21)11-9-14)24-13-12-16-17(23-28(3,26)27)6-5-7-18(16)24/h5-13,23H,4H2,1-3H3,(H,22,25)
InChIKeyGNTBTYMOCOFKNB-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.57
Rot. Bonds6

About 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide

2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide (PubChem CID 76555707) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide
PubChem CID76555707
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide
SMILESCCC(C(=O)NC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C20H22ClN3O3S/c1-4-20(19(25)22-2,14-8-10-15(21)11-9-14)24-13-12-16-17(23-28(3,26)27)6-5-7-18(16)24/h5-13,23H,4H2,1-3H3,(H,22,25)
InChIKeyGNTBTYMOCOFKNB-UHFFFAOYSA-N
XLogP3.57
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide?
The IUPAC name of 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide (CID 76555707) is 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide?
The canonical SMILES for 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide is CCC(C(=O)NC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.
What is the InChIKey of 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide?
The InChIKey is GNTBTYMOCOFKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-4-20(19(25)22-2,14-8-10-15(21)11-9-14)24-13-12-16-17(23-28(3,26)27)6-5-7-18(16)24/h5-13,23H,4H2,1-3H3,(H,22,25).
What are the key properties of 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide?
2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide has a molecular weight of 419.93 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide is sourced from PubChem (CID 76555707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).