N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide

C23H31N5O3S — CID 53108329

IUPACN-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCNCC3)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C23H31N5O3S/c1-17(2)18-5-7-20(8-6-18)32(30,31)26-19-15-21(23(29)28-11-3-4-12-28)22(25-16-19)27-13-9-24-10-14-27/h5-8,15-17,24,26H,3-4,9-14H2,1-2H3
InChIKeyMYVAYUYSHHUOKZ-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.65
Rot. Bonds6

About N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide

N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 53108329) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID53108329
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC NameN-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCNCC3)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C23H31N5O3S/c1-17(2)18-5-7-20(8-6-18)32(30,31)26-19-15-21(23(29)28-11-3-4-12-28)22(25-16-19)27-13-9-24-10-14-27/h5-8,15-17,24,26H,3-4,9-14H2,1-2H3
InChIKeyMYVAYUYSHHUOKZ-UHFFFAOYSA-N
XLogP2.65
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide
CID 53010578
N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146062705
2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024798
2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054535
N-butan-2-yl-5-[(4-chlorophenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53010553
N-[(2R)-butan-2-yl]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 95086227
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108341
N-cycloheptyl-5-[(4-methylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108259
N-(2-methoxyethyl)-5-[(4-methylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108262
N-cyclopentyl-5-[(4-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108226
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024930
N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108196

Frequently Asked Questions

What is the IUPAC name of N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide (CID 53108329) is N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCNCC3)c(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is MYVAYUYSHHUOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-17(2)18-5-7-20(8-6-18)32(30,31)26-19-15-21(23(29)28-11-3-4-12-28)22(25-16-19)27-13-9-24-10-14-27/h5-8,15-17,24,26H,3-4,9-14H2,1-2H3.
What are the key properties of N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide?
N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 53108329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).