4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide

C19H18ClN3O3S — CID 11640020

IUPAC4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide
SMILESCC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3N2C1
InChIInChI=1S/C19H18ClN3O3S/c1-19(2)10-21-18-17(24)15-9-13(5-8-16(15)23(18)11-19)22-27(25,26)14-6-3-12(20)4-7-14/h3-9,22H,10-11H2,1-2H3
InChIKeyXXQLRGOMTAGFDA-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.58
Rot. Bonds3

About 4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide

4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide (PubChem CID 11640020) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide
PubChem CID11640020
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide
SMILESCC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3N2C1
InChIInChI=1S/C19H18ClN3O3S/c1-19(2)10-21-18-17(24)15-9-13(5-8-16(15)23(18)11-19)22-27(25,26)14-6-3-12(20)4-7-14/h3-9,22H,10-11H2,1-2H3
InChIKeyXXQLRGOMTAGFDA-UHFFFAOYSA-N
XLogP3.58
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide (CID 11640020) is 4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide is CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3N2C1.
What is the InChIKey of 4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide?
The InChIKey is XXQLRGOMTAGFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-19(2)10-21-18-17(24)15-9-13(5-8-16(15)23(18)11-19)22-27(25,26)14-6-3-12(20)4-7-14/h3-9,22H,10-11H2,1-2H3.
What are the key properties of 4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide?
4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide has a molecular weight of 403.89 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)benzenesulfonamide is sourced from PubChem (CID 11640020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).