4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide

C30H34N4O5S2 — CID 57197020

IUPAC4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide
SMILESCCCc1cc(C(=O)N(C)C)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C30H34N4O5S2/c1-7-8-19-17-21(29(36)34(5)6)10-16-26(19)39-27(20-9-15-24-25(18-20)32-40-31-24)28(35)33-41(37,38)23-13-11-22(12-14-23)30(2,3)4/h9-18,27H,7-8H2,1-6H3,(H,33,35)
InChIKeyNGZOTQWESDPGGE-UHFFFAOYSA-N
MW594.76 g/mol
LogP5.27
Rot. Bonds9

About 4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide

4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide (PubChem CID 57197020) has the molecular formula C30H34N4O5S2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide.

Molecular Properties

Compound Name4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide
PubChem CID57197020
Molecular FormulaC30H34N4O5S2
Molecular Weight594.76 g/mol
Exact Mass594.20
IUPAC Name4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide
SMILESCCCc1cc(C(=O)N(C)C)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C30H34N4O5S2/c1-7-8-19-17-21(29(36)34(5)6)10-16-26(19)39-27(20-9-15-24-25(18-20)32-40-31-24)28(35)33-41(37,38)23-13-11-22(12-14-23)30(2,3)4/h9-18,27H,7-8H2,1-6H3,(H,33,35)
InChIKeyNGZOTQWESDPGGE-UHFFFAOYSA-N
XLogP5.27
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide
CID 57259842
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide
CID 57021606
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide
CID 57158901
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide
CID 67669961
2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70281474
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide
CID 67668772
4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid
CID 54143541
2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 139783584
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide
CID 57144717
N-(4-tert-butylphenyl)sulfonyl-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 129458061
[4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate
CID 161475917
N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
CID 110166741

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide?
The IUPAC name of 4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide (CID 57197020) is 4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide.
What is the SMILES notation for 4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide?
The canonical SMILES for 4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide is CCCc1cc(C(=O)N(C)C)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2nsnc2c1.
What is the InChIKey of 4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide?
The InChIKey is NGZOTQWESDPGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S2/c1-7-8-19-17-21(29(36)34(5)6)10-16-26(19)39-27(20-9-15-24-25(18-20)32-40-31-24)28(35)33-41(37,38)23-13-11-22(12-14-23)30(2,3)4/h9-18,27H,7-8H2,1-6H3,(H,33,35).
What are the key properties of 4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide?
4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide has a molecular weight of 594.76 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide is sourced from PubChem (CID 57197020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).