3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C30H31FN4O4S — CID 74221973

IUPAC3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)Nc1cccc(F)n1)oc(=O)n2[C@H](C)c1cccc(C)c1C#C[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C30H31FN4O4S/c1-18-8-6-10-23(22(18)15-14-21-9-4-5-11-24(21)32)20(3)35-25-16-19(2)27(17-26(25)39-30(35)36)40(37,38)34-29-13-7-12-28(31)33-29/h6-8,10,12-13,16-17,20-21,24H,4-5,9,11,32H2,1-3H3,(H,33,34)/t20-,21+,24+/m1/s1
InChIKeyVPWNFHCWXRGVCB-DPLHUUCSSA-N
MW562.67 g/mol
LogP5.02
Rot. Bonds5

About 3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 74221973) has the molecular formula C30H31FN4O4S and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID74221973
Molecular FormulaC30H31FN4O4S
Molecular Weight562.67 g/mol
Exact Mass562.21
IUPAC Name3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)Nc1cccc(F)n1)oc(=O)n2[C@H](C)c1cccc(C)c1C#C[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C30H31FN4O4S/c1-18-8-6-10-23(22(18)15-14-21-9-4-5-11-24(21)32)20(3)35-25-16-19(2)27(17-26(25)39-30(35)36)40(37,38)34-29-13-7-12-28(31)33-29/h6-8,10,12-13,16-17,20-21,24H,4-5,9,11,32H2,1-3H3,(H,33,34)/t20-,21+,24+/m1/s1
InChIKeyVPWNFHCWXRGVCB-DPLHUUCSSA-N
XLogP5.02
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 74221973) is 3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cc1cc2c(cc1S(=O)(=O)Nc1cccc(F)n1)oc(=O)n2[C@H](C)c1cccc(C)c1C#C[C@@H]1CCCC[C@@H]1N.
What is the InChIKey of 3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is VPWNFHCWXRGVCB-DPLHUUCSSA-N. The full InChI is InChI=1S/C30H31FN4O4S/c1-18-8-6-10-23(22(18)15-14-21-9-4-5-11-24(21)32)20(3)35-25-16-19(2)27(17-26(25)39-30(35)36)40(37,38)34-29-13-7-12-28(31)33-29/h6-8,10,12-13,16-17,20-21,24H,4-5,9,11,32H2,1-3H3,(H,33,34)/t20-,21+,24+/m1/s1.
What are the key properties of 3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 562.67 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]-3-methylphenyl]ethyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74221973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).