1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride

C20H27ClN2O3S — CID 114138398

IUPAC1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride
SMILESCCCCC(CCC)NC(=O)c1cc(S(=O)(=O)Cl)cn1Cc1ccccc1
InChIInChI=1S/C20H27ClN2O3S/c1-3-5-12-17(9-4-2)22-20(24)19-13-18(27(21,25)26)15-23(19)14-16-10-7-6-8-11-16/h6-8,10-11,13,15,17H,3-5,9,12,14H2,1-2H3,(H,22,24)
InChIKeyGTHXNTYUNBIVQH-UHFFFAOYSA-N
MW410.97 g/mol
LogP4.55
Rot. Bonds10

About 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride

1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride (PubChem CID 114138398) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride
PubChem CID114138398
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC Name1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride
SMILESCCCCC(CCC)NC(=O)c1cc(S(=O)(=O)Cl)cn1Cc1ccccc1
InChIInChI=1S/C20H27ClN2O3S/c1-3-5-12-17(9-4-2)22-20(24)19-13-18(27(21,25)26)15-23(19)14-16-10-7-6-8-11-16/h6-8,10-11,13,15,17H,3-5,9,12,14H2,1-2H3,(H,22,24)
InChIKeyGTHXNTYUNBIVQH-UHFFFAOYSA-N
XLogP4.55
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride
CID 65367186
1-benzyl-N-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 114612001
4-bromo-1-ethyl-N-octan-4-ylpyrrole-2-carboxamide
CID 106025484
1-ethyl-5-(3-ethylpentan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611399
5-(1-cyclopropylethylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride
CID 114611217
1-ethyl-5-(propylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114610913
N-(1-aminohexan-2-yl)-1-benzylpyrazole-4-carboxamide
CID 119666355
5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride
CID 114611587
butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611671
2-amino-4-methyl-N-octan-4-ylbenzamide
CID 106027828
3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 62118773
2-chloro-N-octan-4-yl-5-sulfanylbenzamide
CID 106023995

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride?
The IUPAC name of 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride (CID 114138398) is 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride?
The canonical SMILES for 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride is CCCCC(CCC)NC(=O)c1cc(S(=O)(=O)Cl)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride?
The InChIKey is GTHXNTYUNBIVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3S/c1-3-5-12-17(9-4-2)22-20(24)19-13-18(27(21,25)26)15-23(19)14-16-10-7-6-8-11-16/h6-8,10-11,13,15,17H,3-5,9,12,14H2,1-2H3,(H,22,24).
What are the key properties of 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride?
1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride has a molecular weight of 410.97 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 114138398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).