1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride

C13H21ClN2O4S — CID 114611509

IUPAC1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride
SMILESCC(C)OCCNC(=O)c1cc(S(=O)(=O)Cl)cn1C(C)C
InChIInChI=1S/C13H21ClN2O4S/c1-9(2)16-8-11(21(14,18)19)7-12(16)13(17)15-5-6-20-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,17)
InChIKeyORSFLZAXOMXRKQ-UHFFFAOYSA-N
MW336.84 g/mol
LogP2.15
Rot. Bonds7

About 1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride

1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride (PubChem CID 114611509) has the molecular formula C13H21ClN2O4S and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride
PubChem CID114611509
Molecular FormulaC13H21ClN2O4S
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC Name1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride
SMILESCC(C)OCCNC(=O)c1cc(S(=O)(=O)Cl)cn1C(C)C
InChIInChI=1S/C13H21ClN2O4S/c1-9(2)16-8-11(21(14,18)19)7-12(16)13(17)15-5-6-20-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,17)
InChIKeyORSFLZAXOMXRKQ-UHFFFAOYSA-N
XLogP2.15
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylsulfinylethylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611553
5-(2-cyclobutylethylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611549
5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611438
5-(4-methylpentan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611211
4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766605
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
N-(4-methylpentyl)-1-propan-2-yl-4-sulfamoylpyrrole-2-carboxamide
CID 114612342
4-(2-propan-2-yloxyethylcarbamoyl)thiophene-2-sulfonyl chloride
CID 104766562
2-methyl-5-(2-propan-2-yloxyethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 104766618
1-ethyl-5-(propylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114610913
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
CID 83203517
4-chloro-N-[2-(methylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62659651

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride?
The IUPAC name of 1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride (CID 114611509) is 1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride?
The canonical SMILES for 1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride is CC(C)OCCNC(=O)c1cc(S(=O)(=O)Cl)cn1C(C)C.
What is the InChIKey of 1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride?
The InChIKey is ORSFLZAXOMXRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O4S/c1-9(2)16-8-11(21(14,18)19)7-12(16)13(17)15-5-6-20-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,17).
What are the key properties of 1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride?
1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride has a molecular weight of 336.84 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 114611509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).