2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide

C22H18ClN3O5S — CID 9499853

IUPAC2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide
SMILESCc1cc(C)c2oc(-c3ccc(C)c(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1
InChIInChI=1S/C22H18ClN3O5S/c1-12-8-14(3)21-19(9-12)24-22(31-21)15-5-4-13(2)18(10-15)25-32(29,30)20-11-16(26(27)28)6-7-17(20)23/h4-11,25H,1-3H3
InChIKeyLQNOEFACZCKZAS-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.78
Rot. Bonds5

About 2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide

2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide (PubChem CID 9499853) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is 2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide
PubChem CID9499853
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC Name2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide
SMILESCc1cc(C)c2oc(-c3ccc(C)c(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1
InChIInChI=1S/C22H18ClN3O5S/c1-12-8-14(3)21-19(9-12)24-22(31-21)15-5-4-13(2)18(10-15)25-32(29,30)20-11-16(26(27)28)6-7-17(20)23/h4-11,25H,1-3H3
InChIKeyLQNOEFACZCKZAS-UHFFFAOYSA-N
XLogP5.78
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
CID 3677894
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]formamide
CID 168654053
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
4-bromo-2-chloro-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 7510436
2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide
CID 3885704
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
CID 1334018
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide
CID 3962920

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide (CID 9499853) is 2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide is Cc1cc(C)c2oc(-c3ccc(C)c(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1.
What is the InChIKey of 2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide?
The InChIKey is LQNOEFACZCKZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c1-12-8-14(3)21-19(9-12)24-22(31-21)15-5-4-13(2)18(10-15)25-32(29,30)20-11-16(26(27)28)6-7-17(20)23/h4-11,25H,1-3H3.
What are the key properties of 2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide has a molecular weight of 471.92 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 9499853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).