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

C19H18ClN5O6S — CID 176511407

IUPACN-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(Cl)[nH]n1
InChIInChI=1S/C19H18ClN5O6S/c1-28-12-5-4-6-13(29-2)18(12)32(26,27)25-19-10-7-15(30-3)11(8-14(10)31-24-19)21-17-9-16(20)22-23-17/h4-9H,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyFNGSGKICDYSQAK-UHFFFAOYSA-N
MW479.90 g/mol
LogP3.77
Rot. Bonds8

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

N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 176511407) has the molecular formula C19H18ClN5O6S and a molecular weight of 479.90 g/mol. Its IUPAC name is N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID176511407
Molecular FormulaC19H18ClN5O6S
Molecular Weight479.90 g/mol
Exact Mass479.07
IUPAC NameN-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(Cl)[nH]n1
InChIInChI=1S/C19H18ClN5O6S/c1-28-12-5-4-6-13(29-2)18(12)32(26,27)25-19-10-7-15(30-3)11(8-14(10)31-24-19)21-17-9-16(20)22-23-17/h4-9H,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyFNGSGKICDYSQAK-UHFFFAOYSA-N
XLogP3.77
TPSA140.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 176511407) is N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(Cl)[nH]n1.
What is the InChIKey of N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is FNGSGKICDYSQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O6S/c1-28-12-5-4-6-13(29-2)18(12)32(26,27)25-19-10-7-15(30-3)11(8-14(10)31-24-19)21-17-9-16(20)22-23-17/h4-9H,1-3H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 479.90 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 176511407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).