N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C14H21N3O4S — CID 56806975

IUPACN-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCNC(C)(C)C)ccc21
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)15-7-8-16-22(19,20)10-5-6-11-12(9-10)21-13(18)17(11)4/h5-6,9,15-16H,7-8H2,1-4H3
InChIKeyMAJJIWQDGQKAGD-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.80
Rot. Bonds5

About N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 56806975) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID56806975
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC NameN-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCNC(C)(C)C)ccc21
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)15-7-8-16-22(19,20)10-5-6-11-12(9-10)21-13(18)17(11)4/h5-6,9,15-16H,7-8H2,1-4H3
InChIKeyMAJJIWQDGQKAGD-UHFFFAOYSA-N
XLogP0.80
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
N-(5-hydroxypentyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 107319361
N-[2-(2-methoxyethylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 120717520
3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 131942865
N-(2-amino-2-ethylbutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 119989748
N-[3-(dipropylamino)propyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 3242629
3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 110789460
N-(2-aminopropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63731478
N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 66176261
N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110357510
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 55560014
N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63730962

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 56806975) is N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCCNC(C)(C)C)ccc21.
What is the InChIKey of N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is MAJJIWQDGQKAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-14(2,3)15-7-8-16-22(19,20)10-5-6-11-12(9-10)21-13(18)17(11)4/h5-6,9,15-16H,7-8H2,1-4H3.
What are the key properties of N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 327.41 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 56806975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).