3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C22H30N4O3S — CID 53059455

IUPAC3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2cccc(CN3CCCC3)c2)c(C)c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H30N4O3S/c1-16-20(23-17(2)21(16)30(28,29)26-12-5-6-13-26)22(27)24-19-9-7-8-18(14-19)15-25-10-3-4-11-25/h7-9,14,23H,3-6,10-13,15H2,1-2H3,(H,24,27)
InChIKeyDNHBJMOZYIMJDI-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.26
Rot. Bonds6

About 3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 53059455) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID53059455
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2cccc(CN3CCCC3)c2)c(C)c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H30N4O3S/c1-16-20(23-17(2)21(16)30(28,29)26-12-5-6-13-26)22(27)24-19-9-7-8-18(14-19)15-25-10-3-4-11-25/h7-9,14,23H,3-6,10-13,15H2,1-2H3,(H,24,27)
InChIKeyDNHBJMOZYIMJDI-UHFFFAOYSA-N
XLogP3.26
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005326
4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059704
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-(4-ethylphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059589
2-(methylamino)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 43704904
N-(2-ethyl-6-methylphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059613
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925181
N-(4-ethoxyphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059597

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 53059455) is 3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)Nc2cccc(CN3CCCC3)c2)c(C)c1S(=O)(=O)N1CCCC1.
What is the InChIKey of 3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is DNHBJMOZYIMJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-16-20(23-17(2)21(16)30(28,29)26-12-5-6-13-26)22(27)24-19-9-7-8-18(14-19)15-25-10-3-4-11-25/h7-9,14,23H,3-6,10-13,15H2,1-2H3,(H,24,27).
What are the key properties of 3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 53059455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).