N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide

C16H17N3O3S — CID 110760604

IUPACN-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide
SMILESCc1nc2cc(S(=O)(=O)Nc3ccc(N(C)C)cc3)ccc2o1
InChIInChI=1S/C16H17N3O3S/c1-11-17-15-10-14(8-9-16(15)22-11)23(20,21)18-12-4-6-13(7-5-12)19(2)3/h4-10,18H,1-3H3
InChIKeyKGXURKRAVCKGBT-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.00
Rot. Bonds4

About N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide

N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 110760604) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide
PubChem CID110760604
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide
SMILESCc1nc2cc(S(=O)(=O)Nc3ccc(N(C)C)cc3)ccc2o1
InChIInChI=1S/C16H17N3O3S/c1-11-17-15-10-14(8-9-16(15)22-11)23(20,21)18-12-4-6-13(7-5-12)19(2)3/h4-10,18H,1-3H3
InChIKeyKGXURKRAVCKGBT-UHFFFAOYSA-N
XLogP3.00
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(4-propan-2-yloxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 110760591
N-(3-chloro-4-methylphenyl)-2-methyl-1,3-benzoxazole-5-sulfonamide
CID 110760583
N,2-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 83537343
N-(1H-indazol-6-yl)-2-methyl-1,3-benzoxazole-5-sulfonamide
CID 110760607
N-[3-[(2-methyl-1,3-benzoxazol-5-yl)sulfonylamino]phenyl]acetamide
CID 110760599
4-acetyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 9240650
N-[4-(dimethylamino)phenyl]-1,2-dimethylbenzimidazole-5-sulfonamide
CID 110760465
4-chloro-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 9240243
N-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazole-4-sulfonamide
CID 54937098
2-methyl-1,3-benzoxazole-5-sulfonamide
CID 43173624
4-chloro-N-[4-(dimethylamino)phenyl]-3-methylbenzenesulfonamide
CID 113098713
methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
CID 110759890

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide (CID 110760604) is N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide is Cc1nc2cc(S(=O)(=O)Nc3ccc(N(C)C)cc3)ccc2o1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is KGXURKRAVCKGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-11-17-15-10-14(8-9-16(15)22-11)23(20,21)18-12-4-6-13(7-5-12)19(2)3/h4-10,18H,1-3H3.
What are the key properties of N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide?
N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 331.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 110760604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).