N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C17H20BrN3O3S — CID 53005326

IUPACN-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2cccc(Br)c2)c(C)c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C17H20BrN3O3S/c1-11-15(17(22)20-14-7-5-6-13(18)10-14)19-12(2)16(11)25(23,24)21-8-3-4-9-21/h5-7,10,19H,3-4,8-9H2,1-2H3,(H,20,22)
InChIKeyINBWZLCXQJZTJK-UHFFFAOYSA-N
MW426.34 g/mol
LogP3.43
Rot. Bonds4

About N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 53005326) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID53005326
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC NameN-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2cccc(Br)c2)c(C)c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C17H20BrN3O3S/c1-11-15(17(22)20-14-7-5-6-13(18)10-14)19-12(2)16(11)25(23,24)21-8-3-4-9-21/h5-7,10,19H,3-4,8-9H2,1-2H3,(H,20,22)
InChIKeyINBWZLCXQJZTJK-UHFFFAOYSA-N
XLogP3.43
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059704
3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059455
3,5-dimethyl-N-(4-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059438
N-(3-methoxyphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059573
N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005325
4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059664
N-(2-methoxyphenyl)-3,5-dimethyl-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059485
(3R)-N-(3-bromophenyl)-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 39033321
3,5-dimethyl-N-(4-methylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059631
N-(3-bromophenyl)-4-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 171989504
N-(4-ethylphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059589
N-(2-ethyl-6-methylphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059613

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 53005326) is N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)Nc2cccc(Br)c2)c(C)c1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is INBWZLCXQJZTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-11-15(17(22)20-14-7-5-6-13(18)10-14)19-12(2)16(11)25(23,24)21-8-3-4-9-21/h5-7,10,19H,3-4,8-9H2,1-2H3,(H,20,22).
What are the key properties of N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 426.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 53005326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).