1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

C21H29N5O3S — CID 27896718

IUPAC1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)cc2)CC1
InChIInChI=1S/C21H29N5O3S/c1-23-11-13-25(14-12-23)18-7-5-17(6-8-18)22-21(27)20-15-19(16-24(20)2)30(28,29)26-9-3-4-10-26/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,22,27)
InChIKeyAURYZGWWJZFTGO-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.81
Rot. Bonds5

About 1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 27896718) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID27896718
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)cc2)CC1
InChIInChI=1S/C21H29N5O3S/c1-23-11-13-25(14-12-23)18-7-5-17(6-8-18)22-21(27)20-15-19(16-24(20)2)30(28,29)26-9-3-4-10-26/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,22,27)
InChIKeyAURYZGWWJZFTGO-UHFFFAOYSA-N
XLogP1.81
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
N-(4-tert-butylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27873802
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 53087324
1-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22576668
1-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55630703
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
N-[4-[ethyl(propan-2-yl)amino]phenyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46410219
N-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 24529336
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 30857697
1-methyl-N-(4-methylsulfanylphenyl)-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 17407087
1-methyl-N-[3-(propanoylamino)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55573958

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (CID 27896718) is 1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)cc2)CC1.
What is the InChIKey of 1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is AURYZGWWJZFTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-23-11-13-25(14-12-23)18-7-5-17(6-8-18)22-21(27)20-15-19(16-24(20)2)30(28,29)26-9-3-4-10-26/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,22,27).
What are the key properties of 1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 27896718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).