1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane

C32H44N6O4S — CID 161166032

IUPAC1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane
SMILESC.C.CCCCCCN(Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2C[C@H]2c2cn(C)nn2)c1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C30H36N6O4S.2CH4/c1-4-5-6-9-15-35(41(39,40)28-14-8-7-11-21(28)2)19-22-12-10-13-23(16-22)36-29(26(18-31-36)30(37)38)25-17-24(25)27-20-34(3)33-32-27;;/h7-8,10-14,16,18,20,24-25H,4-6,9,15,17,19H2,1-3H3,(H,37,38);2*1H4/t24-,25-;;/m1../s1
InChIKeyUQNXGBUOPQEAAY-LBDKHHEASA-N
MW608.81 g/mol
LogP6.32
Rot. Bonds13

About 1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane

1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane (PubChem CID 161166032) has the molecular formula C32H44N6O4S and a molecular weight of 608.81 g/mol. Its IUPAC name is 1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane.

Molecular Properties

Compound Name1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane
PubChem CID161166032
Molecular FormulaC32H44N6O4S
Molecular Weight608.81 g/mol
Exact Mass608.31
IUPAC Name1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane
SMILESC.C.CCCCCCN(Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2C[C@H]2c2cn(C)nn2)c1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C30H36N6O4S.2CH4/c1-4-5-6-9-15-35(41(39,40)28-14-8-7-11-21(28)2)19-22-12-10-13-23(16-22)36-29(26(18-31-36)30(37)38)25-17-24(25)27-20-34(3)33-32-27;;/h7-8,10-14,16,18,20,24-25H,4-6,9,15,17,19H2,1-3H3,(H,37,38);2*1H4/t24-,25-;;/m1../s1
InChIKeyUQNXGBUOPQEAAY-LBDKHHEASA-N
XLogP6.32
TPSA123.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.81
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?
The IUPAC name of 1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane (CID 161166032) is 1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane.
What is the SMILES notation for 1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?
The canonical SMILES for 1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane is C.C.CCCCCCN(Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2C[C@H]2c2cn(C)nn2)c1)S(=O)(=O)c1ccccc1C.
What is the InChIKey of 1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?
The InChIKey is UQNXGBUOPQEAAY-LBDKHHEASA-N. The full InChI is InChI=1S/C30H36N6O4S.2CH4/c1-4-5-6-9-15-35(41(39,40)28-14-8-7-11-21(28)2)19-22-12-10-13-23(16-22)36-29(26(18-31-36)30(37)38)25-17-24(25)27-20-34(3)33-32-27;;/h7-8,10-14,16,18,20,24-25H,4-6,9,15,17,19H2,1-3H3,(H,37,38);2*1H4/t24-,25-;;/m1../s1.
What are the key properties of 1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?
1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane has a molecular weight of 608.81 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[hexyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane is sourced from PubChem (CID 161166032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).