4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide

C22H29N3O4S — CID 4540933

IUPAC4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H29N3O4S/c1-14(2)19(21(27)24-17-7-6-8-18(13-17)30(23,28)29)25-20(26)15-9-11-16(12-10-15)22(3,4)5/h6-14,19H,1-5H3,(H,24,27)(H,25,26)(H2,23,28,29)
InChIKeyGPULVHIZOALMOF-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.02
Rot. Bonds6

About 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide

4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide (PubChem CID 4540933) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide
PubChem CID4540933
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H29N3O4S/c1-14(2)19(21(27)24-17-7-6-8-18(13-17)30(23,28)29)25-20(26)15-9-11-16(12-10-15)22(3,4)5/h6-14,19H,1-5H3,(H,24,27)(H,25,26)(H2,23,28,29)
InChIKeyGPULVHIZOALMOF-UHFFFAOYSA-N
XLogP3.02
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide (CID 4540933) is 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide?
The InChIKey is GPULVHIZOALMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-14(2)19(21(27)24-17-7-6-8-18(13-17)30(23,28)29)25-20(26)15-9-11-16(12-10-15)22(3,4)5/h6-14,19H,1-5H3,(H,24,27)(H,25,26)(H2,23,28,29).
What are the key properties of 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide?
4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide has a molecular weight of 431.56 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide is sourced from PubChem (CID 4540933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).