N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide

C23H24N4O3S2 — CID 34289405

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)n(C)c1
InChIInChI=1S/C23H24N4O3S2/c1-4-27(5-2)32(29,30)18-14-20(26(3)15-18)22(28)24-17-10-8-9-16(13-17)23-25-19-11-6-7-12-21(19)31-23/h6-15H,4-5H2,1-3H3,(H,24,28)
InChIKeyRYSKURINHVVNHW-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.58
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide (PubChem CID 34289405) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide
PubChem CID34289405
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)n(C)c1
InChIInChI=1S/C23H24N4O3S2/c1-4-27(5-2)32(29,30)18-14-20(26(3)15-18)22(28)24-17-10-8-9-16(13-17)23-25-19-11-6-7-12-21(19)31-23/h6-15H,4-5H2,1-3H3,(H,24,28)
InChIKeyRYSKURINHVVNHW-UHFFFAOYSA-N
XLogP4.58
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 3582989
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 51135182
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 46527381
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 35613501
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 34313277
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
methyl 4-[[4-(diethylsulfamoyl)-1-methylpyrrole-2-carbonyl]amino]benzoate
CID 17411877
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
4-(diethylsulfamoyl)-N-[2-(dimethylsulfamoyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 55984075
4-(diethylsulfamoyl)-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide
CID 34162390

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide (CID 34289405) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide is CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)n(C)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is RYSKURINHVVNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-4-27(5-2)32(29,30)18-14-20(26(3)15-18)22(28)24-17-10-8-9-16(13-17)23-25-19-11-6-7-12-21(19)31-23/h6-15H,4-5H2,1-3H3,(H,24,28).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 34289405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).