[3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid

C14H21N5O5S — CID 175511512

IUPAC[3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid
SMILESCNc1ccc(S(=O)(=O)NCC(C)(C)CCNC(=O)O)c2nonc12
InChIInChI=1S/C14H21N5O5S/c1-14(2,6-7-16-13(20)21)8-17-25(22,23)10-5-4-9(15-3)11-12(10)19-24-18-11/h4-5,15-17H,6-8H2,1-3H3,(H,20,21)
InChIKeyNURMJFCKCLZJOM-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.23
Rot. Bonds8

About [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid

[3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid (PubChem CID 175511512) has the molecular formula C14H21N5O5S and a molecular weight of 371.42 g/mol. Its IUPAC name is [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid.

Molecular Properties

Compound Name[3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid
PubChem CID175511512
Molecular FormulaC14H21N5O5S
Molecular Weight371.42 g/mol
Exact Mass371.13
IUPAC Name[3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid
SMILESCNc1ccc(S(=O)(=O)NCC(C)(C)CCNC(=O)O)c2nonc12
InChIInChI=1S/C14H21N5O5S/c1-14(2,6-7-16-13(20)21)8-17-25(22,23)10-5-4-9(15-3)11-12(10)19-24-18-11/h4-5,15-17H,6-8H2,1-3H3,(H,20,21)
InChIKeyNURMJFCKCLZJOM-UHFFFAOYSA-N
XLogP1.23
TPSA146.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid?
The IUPAC name of [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid (CID 175511512) is [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid.
What is the SMILES notation for [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid?
The canonical SMILES for [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid is CNc1ccc(S(=O)(=O)NCC(C)(C)CCNC(=O)O)c2nonc12.
What is the InChIKey of [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid?
The InChIKey is NURMJFCKCLZJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5S/c1-14(2,6-7-16-13(20)21)8-17-25(22,23)10-5-4-9(15-3)11-12(10)19-24-18-11/h4-5,15-17H,6-8H2,1-3H3,(H,20,21).
What are the key properties of [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid?
[3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid has a molecular weight of 371.42 g/mol, XLogP of 1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonylamino]butyl]carbamic acid is sourced from PubChem (CID 175511512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).