4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide

C27H23N3O5S2 — CID 1098316

IUPAC4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C)cc5)ccc4o3)cc2)cc1
InChIInChI=1S/C27H23N3O5S2/c1-18-3-12-23(13-4-18)36(31,32)29-21-9-7-20(8-10-21)27-28-25-17-22(11-16-26(25)35-27)30-37(33,34)24-14-5-19(2)6-15-24/h3-17,29-30H,1-2H3
InChIKeyHESGVZKIEKDRPB-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.71
Rot. Bonds7

About 4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide

4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide (PubChem CID 1098316) has the molecular formula C27H23N3O5S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
PubChem CID1098316
Molecular FormulaC27H23N3O5S2
Molecular Weight533.63 g/mol
Exact Mass533.11
IUPAC Name4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C)cc5)ccc4o3)cc2)cc1
InChIInChI=1S/C27H23N3O5S2/c1-18-3-12-23(13-4-18)36(31,32)29-21-9-7-20(8-10-21)27-28-25-17-22(11-16-26(25)35-27)30-37(33,34)24-14-5-19(2)6-15-24/h3-17,29-30H,1-2H3
InChIKeyHESGVZKIEKDRPB-UHFFFAOYSA-N
XLogP5.71
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide (CID 1098316) is 4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C)cc5)ccc4o3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
The InChIKey is HESGVZKIEKDRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S2/c1-18-3-12-23(13-4-18)36(31,32)29-21-9-7-20(8-10-21)27-28-25-17-22(11-16-26(25)35-27)30-37(33,34)24-14-5-19(2)6-15-24/h3-17,29-30H,1-2H3.
What are the key properties of 4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide has a molecular weight of 533.63 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[5-[(4-methylphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 1098316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).