4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide

C12H17BrN2O4S — CID 60955727

IUPAC4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O4S/c1-14-7-9(13)6-11(14)12(17)15(3-4-16)10-2-5-20(18,19)8-10/h6-7,10,16H,2-5,8H2,1H3
InChIKeyOOTNJWCICCIVDE-UHFFFAOYSA-N
MW365.25 g/mol
LogP0.41
Rot. Bonds4

About 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide (PubChem CID 60955727) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
PubChem CID60955727
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O4S/c1-14-7-9(13)6-11(14)12(17)15(3-4-16)10-2-5-20(18,19)8-10/h6-7,10,16H,2-5,8H2,1H3
InChIKeyOOTNJWCICCIVDE-UHFFFAOYSA-N
XLogP0.41
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide
CID 60955728
4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide
CID 55824875
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843829
4-bromo-N-(2-hydroxyethyl)-N,1-dimethylpyrrole-2-carboxamide
CID 60702158
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
CID 107999423
N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55508029
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)propanamide
CID 60743082
4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993094
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
CID 52892977
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
CID 103221703
4,5-dichloro-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-methylpyrrole-2-carboxamide
CID 78869791
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 63110320

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide (CID 60955727) is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)N(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is OOTNJWCICCIVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-14-7-9(13)6-11(14)12(17)15(3-4-16)10-2-5-20(18,19)8-10/h6-7,10,16H,2-5,8H2,1H3.
What are the key properties of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 365.25 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 60955727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).