N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide

C20H26ClN7O4S — CID 153436306

IUPACN-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
SMILESCC[C@H](C)n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cccc(OC)n1
InChIInChI=1S/C20H26ClN7O4S/c1-6-12(2)28-19(15-8-7-9-16(24-15)31-4)25-26-20(28)27-33(29,30)13(3)17(32-5)18-22-10-14(21)11-23-18/h7-13,17H,6H2,1-5H3,(H,26,27)/t12-,13?,17?/m0/s1
InChIKeyVVMARSNTBZMZJA-POZPTJLLSA-N
MW495.99 g/mol
LogP3.28
Rot. Bonds10

About N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide

N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (PubChem CID 153436306) has the molecular formula C20H26ClN7O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
PubChem CID153436306
Molecular FormulaC20H26ClN7O4S
Molecular Weight495.99 g/mol
Exact Mass495.15
IUPAC NameN-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
SMILESCC[C@H](C)n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cccc(OC)n1
InChIInChI=1S/C20H26ClN7O4S/c1-6-12(2)28-19(15-8-7-9-16(24-15)31-4)25-26-20(28)27-33(29,30)13(3)17(32-5)18-22-10-14(21)11-23-18/h7-13,17H,6H2,1-5H3,(H,26,27)/t12-,13?,17?/m0/s1
InChIKeyVVMARSNTBZMZJA-POZPTJLLSA-N
XLogP3.28
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide with MolForge

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Related Compounds

1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134523890
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134523888
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(3,5-difluorophenyl)propyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134523274
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(2R)-1-methoxypropan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-propoxypropane-2-sulfonamide
CID 134522712
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 134523011
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523465
1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522920
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702480
4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
CID 155418329
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522991
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-oxan-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523025
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2,2,3,3-tetradeuteriocyclopropyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 142354062

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (CID 153436306) is N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is CC[C@H](C)n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cccc(OC)n1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The InChIKey is VVMARSNTBZMZJA-POZPTJLLSA-N. The full InChI is InChI=1S/C20H26ClN7O4S/c1-6-12(2)28-19(15-8-7-9-16(24-15)31-4)25-26-20(28)27-33(29,30)13(3)17(32-5)18-22-10-14(21)11-23-18/h7-13,17H,6H2,1-5H3,(H,26,27)/t12-,13?,17?/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide has a molecular weight of 495.99 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 153436306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).