1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C23H29ClN6O5S — CID 139509009

IUPAC1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CCCC1
InChIInChI=1S/C23H29ClN6O5S/c1-14(20(35-4)21-25-12-16(24)13-26-21)36(31,32)29-23-28-27-22(15-8-5-6-9-15)30(23)19-17(33-2)10-7-11-18(19)34-3/h7,10-15,20H,5-6,8-9H2,1-4H3,(H,28,29)
InChIKeyKRCDGCSVEGSMPT-UHFFFAOYSA-N
MW537.04 g/mol
LogP3.90
Rot. Bonds10

About 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139509009) has the molecular formula C23H29ClN6O5S and a molecular weight of 537.04 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID139509009
Molecular FormulaC23H29ClN6O5S
Molecular Weight537.04 g/mol
Exact Mass536.16
IUPAC Name1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CCCC1
InChIInChI=1S/C23H29ClN6O5S/c1-14(20(35-4)21-25-12-16(24)13-26-21)36(31,32)29-23-28-27-22(15-8-5-6-9-15)30(23)19-17(33-2)10-7-11-18(19)34-3/h7,10-15,20H,5-6,8-9H2,1-4H3,(H,28,29)
InChIKeyKRCDGCSVEGSMPT-UHFFFAOYSA-N
XLogP3.90
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide 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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532252
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532207
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S,3S)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509033
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532051
1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509266
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532302
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139508937
N-[5-(3-chlorocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 153434919
1-(5-chloropyrimidin-2-yl)-N-[5-(cyclopropyloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507840
1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509058
(1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 139507767
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536657

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139509009) is 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CCCC1.
What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is KRCDGCSVEGSMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O5S/c1-14(20(35-4)21-25-12-16(24)13-26-21)36(31,32)29-23-28-27-22(15-8-5-6-9-15)30(23)19-17(33-2)10-7-11-18(19)34-3/h7,10-15,20H,5-6,8-9H2,1-4H3,(H,28,29).
What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 537.04 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139509009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).