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

C23H30ClN7O4S — CID 134523147

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2CC2CCCCC2)n1
InChIInChI=1S/C23H30ClN7O4S/c1-15(20(35-3)21-25-12-17(24)13-26-21)36(32,33)30-23-29-28-22(18-10-7-11-19(27-18)34-2)31(23)14-16-8-5-4-6-9-16/h7,10-13,15-16,20H,4-6,8-9,14H2,1-3H3,(H,29,30)/t15-,20-/m0/s1
InChIKeyVEWDQSSQKHFGIM-YWZLYKJASA-N
MW536.06 g/mol
LogP3.89
Rot. Bonds10

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134523147) has the molecular formula C23H30ClN7O4S and a molecular weight of 536.06 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134523147
Molecular FormulaC23H30ClN7O4S
Molecular Weight536.06 g/mol
Exact Mass535.18
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2CC2CCCCC2)n1
InChIInChI=1S/C23H30ClN7O4S/c1-15(20(35-3)21-25-12-17(24)13-26-21)36(32,33)30-23-29-28-22(18-10-7-11-19(27-18)34-2)31(23)14-16-8-5-4-6-9-16/h7,10-13,15-16,20H,4-6,8-9,14H2,1-3H3,(H,29,30)/t15-,20-/m0/s1
InChIKeyVEWDQSSQKHFGIM-YWZLYKJASA-N
XLogP3.89
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.06
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134523147) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2CC2CCCCC2)n1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is VEWDQSSQKHFGIM-YWZLYKJASA-N. The full InChI is InChI=1S/C23H30ClN7O4S/c1-15(20(35-3)21-25-12-17(24)13-26-21)36(32,33)30-23-29-28-22(18-10-7-11-19(27-18)34-2)31(23)14-16-8-5-4-6-9-16/h7,10-13,15-16,20H,4-6,8-9,14H2,1-3H3,(H,29,30)/t15-,20-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 536.06 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(cyclohexylmethyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134523147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).