5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride

C13H19ClN2O3S — CID 79005335

IUPAC5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride
SMILESCC(C)CCN(C(=O)c1cc(S(=O)(=O)Cl)c[nH]1)C1CC1
InChIInChI=1S/C13H19ClN2O3S/c1-9(2)5-6-16(10-3-4-10)13(17)12-7-11(8-15-12)20(14,18)19/h7-10,15H,3-6H2,1-2H3
InChIKeyINKOWRPWJSJIQJ-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.59
Rot. Bonds6

About 5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride

5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride (PubChem CID 79005335) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride
PubChem CID79005335
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride
SMILESCC(C)CCN(C(=O)c1cc(S(=O)(=O)Cl)c[nH]1)C1CC1
InChIInChI=1S/C13H19ClN2O3S/c1-9(2)5-6-16(10-3-4-10)13(17)12-7-11(8-15-12)20(14,18)19/h7-10,15H,3-6H2,1-2H3
InChIKeyINKOWRPWJSJIQJ-UHFFFAOYSA-N
XLogP2.59
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(1H-pyrrol-2-ylformamido)butanamide
CID 25093407
1-methyl-4-(piperazine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 9504111
N-Methyl-N-(4-methylphenyl)-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 22552093
N,N-diethyl-4-(piperidin-1-ylsulfonyl)-1H-pyrrole-2-carboxamide
CID 22552107
N-cyclohexyl-N-methyl-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 24791926
N-methyl-N-(3-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 16018674
1-methyl-4-[(3-methylpiperidin-1-yl)sulfonyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
CID 16029063
N-(2-Phenylethyl)-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16018634
1-methyl-4-[(4-methylpiperidin-1-yl)sulfonyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
CID 16029001
4-piperidin-1-ylsulfonyl-N,N-dipropyl-1H-pyrrole-2-carboxamide
CID 22551907
(4-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 22551944
N-(4-Methylcyclohexyl)-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 22552051

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride?
The IUPAC name of 5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride (CID 79005335) is 5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride?
The canonical SMILES for 5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride is CC(C)CCN(C(=O)c1cc(S(=O)(=O)Cl)c[nH]1)C1CC1.
What is the InChIKey of 5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride?
The InChIKey is INKOWRPWJSJIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-9(2)5-6-16(10-3-4-10)13(17)12-7-11(8-15-12)20(14,18)19/h7-10,15H,3-6H2,1-2H3.
What are the key properties of 5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride?
5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride has a molecular weight of 318.83 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 79005335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).