5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide

C25H18ClN3O5S2 — CID 164625747

IUPAC5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIInChI=1S/C25H18ClN3O5S2/c1-33-18-7-9-19(10-8-18)36(31,32)29-17-6-11-21-20(14-17)28-25(34-21)15-2-4-16(5-3-15)27-24(30)22-12-13-23(26)35-22/h2-14,29H,1H3,(H,27,30)
InChIKeyKNDFNIBJKXXUQU-UHFFFAOYSA-N
MW540.02 g/mol
LogP6.27
Rot. Bonds7

About 5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide

5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide (PubChem CID 164625747) has the molecular formula C25H18ClN3O5S2 and a molecular weight of 540.02 g/mol. Its IUPAC name is 5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide
PubChem CID164625747
Molecular FormulaC25H18ClN3O5S2
Molecular Weight540.02 g/mol
Exact Mass539.04
IUPAC Name5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIInChI=1S/C25H18ClN3O5S2/c1-33-18-7-9-19(10-8-18)36(31,32)29-17-6-11-21-20(14-17)28-25(34-21)15-2-4-16(5-3-15)27-24(30)22-12-13-23(26)35-22/h2-14,29H,1H3,(H,27,30)
InChIKeyKNDFNIBJKXXUQU-UHFFFAOYSA-N
XLogP6.27
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide (CID 164625747) is 5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide is COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1.
What is the InChIKey of 5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is KNDFNIBJKXXUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O5S2/c1-33-18-7-9-19(10-8-18)36(31,32)29-17-6-11-21-20(14-17)28-25(34-21)15-2-4-16(5-3-15)27-24(30)22-12-13-23(26)35-22/h2-14,29H,1H3,(H,27,30).
What are the key properties of 5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide?
5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 540.02 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 164625747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).