(2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C23H27N7O4S — CID 134541912

IUPAC(2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3noc4ccccc34)n2C2CCOCC2)nc1
InChIInChI=1S/C23H27N7O4S/c1-14-12-24-21(25-13-14)15(2)16(3)35(31,32)29-23-27-26-22(30(23)17-8-10-33-11-9-17)20-18-6-4-5-7-19(18)34-28-20/h4-7,12-13,15-17H,8-11H2,1-3H3,(H,27,29)/t15-,16-/m0/s1
InChIKeyDMOZRAUJCNVJNA-HOTGVXAUSA-N
MW497.58 g/mol
LogP3.47
Rot. Bonds7

About (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 134541912) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
PubChem CID134541912
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name(2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3noc4ccccc34)n2C2CCOCC2)nc1
InChIInChI=1S/C23H27N7O4S/c1-14-12-24-21(25-13-14)15(2)16(3)35(31,32)29-23-27-26-22(30(23)17-8-10-33-11-9-17)20-18-6-4-5-7-19(18)34-28-20/h4-7,12-13,15-17H,8-11H2,1-3H3,(H,27,29)/t15-,16-/m0/s1
InChIKeyDMOZRAUJCNVJNA-HOTGVXAUSA-N
XLogP3.47
TPSA137.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 134541912) is (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is Cc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3noc4ccccc34)n2C2CCOCC2)nc1.
What is the InChIKey of (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is DMOZRAUJCNVJNA-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-14-12-24-21(25-13-14)15(2)16(3)35(31,32)29-23-27-26-22(30(23)17-8-10-33-11-9-17)20-18-6-4-5-7-19(18)34-28-20/h4-7,12-13,15-17H,8-11H2,1-3H3,(H,27,29)/t15-,16-/m0/s1.
What are the key properties of (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 497.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[5-(1,2-benzoxazol-3-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134541912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).