N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

C23H27N5O6S — CID 176511431

IUPACN-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C23H27N5O6S/c1-23(2,3)19-12-20(26-25-19)24-14-11-17-13(10-18(14)33-6)22(27-34-17)28-35(29,30)21-15(31-4)8-7-9-16(21)32-5/h7-12H,1-6H3,(H,27,28)(H2,24,25,26)
InChIKeyOQPGTPAVCKIJGA-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.42
Rot. Bonds8

About N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 176511431) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID176511431
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC NameN-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C23H27N5O6S/c1-23(2,3)19-12-20(26-25-19)24-14-11-17-13(10-18(14)33-6)22(27-34-17)28-35(29,30)21-15(31-4)8-7-9-16(21)32-5/h7-12H,1-6H3,(H,27,28)(H2,24,25,26)
InChIKeyOQPGTPAVCKIJGA-UHFFFAOYSA-N
XLogP4.42
TPSA140.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 176511431) is N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is OQPGTPAVCKIJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-23(2,3)19-12-20(26-25-19)24-14-11-17-13(10-18(14)33-6)22(27-34-17)28-35(29,30)21-15(31-4)8-7-9-16(21)32-5/h7-12H,1-6H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 501.57 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 176511431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).