N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide

C24H30N6O3S — CID 26140398

IUPACN-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)c1cccc(NC(=O)c2cc(NCc3cnn(C)c3)cc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C24H30N6O3S/c1-28(2)22-8-6-7-20(13-22)27-24(31)19-11-21(25-15-18-16-26-29(3)17-18)14-23(12-19)34(32,33)30-9-4-5-10-30/h6-8,11-14,16-17,25H,4-5,9-10,15H2,1-3H3,(H,27,31)
InChIKeyXAKKRGAXWUXDMN-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.13
Rot. Bonds8

About N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide

N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 26140398) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID26140398
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC NameN-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)c1cccc(NC(=O)c2cc(NCc3cnn(C)c3)cc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C24H30N6O3S/c1-28(2)22-8-6-7-20(13-22)27-24(31)19-11-21(25-15-18-16-26-29(3)17-18)14-23(12-19)34(32,33)30-9-4-5-10-30/h6-8,11-14,16-17,25H,4-5,9-10,15H2,1-3H3,(H,27,31)
InChIKeyXAKKRGAXWUXDMN-UHFFFAOYSA-N
XLogP3.13
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)phenyl]-1-methylpyrazole-4-carboxamide
CID 110461785
3-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375354
N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
CID 54861574
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
4-chloro-3-(dimethylsulfamoyl)-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26251939
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
1-(benzenesulfonyl)-N-[3-(dimethylamino)phenyl]piperidine-4-carboxamide
CID 4962927
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 26140398) is N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide is CN(C)c1cccc(NC(=O)c2cc(NCc3cnn(C)c3)cc(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XAKKRGAXWUXDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-28(2)22-8-6-7-20(13-22)27-24(31)19-11-21(25-15-18-16-26-29(3)17-18)14-23(12-19)34(32,33)30-9-4-5-10-30/h6-8,11-14,16-17,25H,4-5,9-10,15H2,1-3H3,(H,27,31).
What are the key properties of N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide?
N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 482.61 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 26140398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).