N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide

C13H17BrN2O3S2 — CID 106044499

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCc2ccc(Br)s2)cc1CO
InChIInChI=1S/C13H17BrN2O3S2/c1-2-16-8-12(7-10(16)9-17)21(18,19)15-6-5-11-3-4-13(14)20-11/h3-4,7-8,15,17H,2,5-6,9H2,1H3
InChIKeyNVBSXNDQPYVNQU-UHFFFAOYSA-N
MW393.33 g/mol
LogP2.35
Rot. Bonds7

About N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide

N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide (PubChem CID 106044499) has the molecular formula C13H17BrN2O3S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide
PubChem CID106044499
Molecular FormulaC13H17BrN2O3S2
Molecular Weight393.33 g/mol
Exact Mass391.99
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCc2ccc(Br)s2)cc1CO
InChIInChI=1S/C13H17BrN2O3S2/c1-2-16-8-12(7-10(16)9-17)21(18,19)15-6-5-11-3-4-13(14)20-11/h3-4,7-8,15,17H,2,5-6,9H2,1H3
InChIKeyNVBSXNDQPYVNQU-UHFFFAOYSA-N
XLogP2.35
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
CID 106044406
1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide
CID 115522721
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzenesulfonamide
CID 104868385
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(methylamino)pyrimidine-5-sulfonamide
CID 106049811
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106095235
N-[2-(5-bromothiophen-2-yl)ethyl]-6-(ethylamino)pyridine-3-sulfonamide
CID 106049801
5-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 103606955
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide
CID 106035186
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106035121
4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 106035151
5-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2-ethylbenzenesulfonamide
CID 106035162
1-ethyl-5-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-3-sulfonamide
CID 106410426

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide (CID 106044499) is N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide is CCn1cc(S(=O)(=O)NCCc2ccc(Br)s2)cc1CO.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide?
The InChIKey is NVBSXNDQPYVNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S2/c1-2-16-8-12(7-10(16)9-17)21(18,19)15-6-5-11-3-4-13(14)20-11/h3-4,7-8,15,17H,2,5-6,9H2,1H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide has a molecular weight of 393.33 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106044499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).