N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

C23H25N5O6S — CID 176511418

IUPACN-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(C2CC2)n(C)n1
InChIInChI=1S/C23H25N5O6S/c1-28-16(13-8-9-13)12-21(25-28)24-15-11-19-14(10-20(15)33-4)23(26-34-19)27-35(29,30)22-17(31-2)6-5-7-18(22)32-3/h5-7,10-13H,8-9H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyNSZBMMNSYGSPKA-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.01
Rot. Bonds9

About N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 176511418) has the molecular formula C23H25N5O6S and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID176511418
Molecular FormulaC23H25N5O6S
Molecular Weight499.55 g/mol
Exact Mass499.15
IUPAC NameN-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(C2CC2)n(C)n1
InChIInChI=1S/C23H25N5O6S/c1-28-16(13-8-9-13)12-21(25-28)24-15-11-19-14(10-20(15)33-4)23(26-34-19)27-35(29,30)22-17(31-2)6-5-7-18(22)32-3/h5-7,10-13H,8-9H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyNSZBMMNSYGSPKA-UHFFFAOYSA-N
XLogP4.01
TPSA129.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 176511418) is N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(C2CC2)n(C)n1.
What is the InChIKey of N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is NSZBMMNSYGSPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6S/c1-28-16(13-8-9-13)12-21(25-28)24-15-11-19-14(10-20(15)33-4)23(26-34-19)27-35(29,30)22-17(31-2)6-5-7-18(22)32-3/h5-7,10-13H,8-9H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 499.55 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 176511418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).