4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide

C24H33N5O3S — CID 53010578

IUPAC4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCNCC3)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C24H33N5O3S/c1-24(2,3)18-6-8-20(9-7-18)33(31,32)27-19-16-21(23(30)29-12-4-5-13-29)22(26-17-19)28-14-10-25-11-15-28/h6-9,16-17,25,27H,4-5,10-15H2,1-3H3
InChIKeyMIWVOTSFWBVTRZ-UHFFFAOYSA-N
MW471.63 g/mol
LogP2.83
Rot. Bonds5

About 4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide

4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide (PubChem CID 53010578) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide
PubChem CID53010578
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCNCC3)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C24H33N5O3S/c1-24(2,3)18-6-8-20(9-7-18)33(31,32)27-19-16-21(23(30)29-12-4-5-13-29)22(26-17-19)28-14-10-25-11-15-28/h6-9,16-17,25,27H,4-5,10-15H2,1-3H3
InChIKeyMIWVOTSFWBVTRZ-UHFFFAOYSA-N
XLogP2.83
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
CID 53108329
N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146062705
N-cycloheptyl-5-[(4-methylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108259
N-butan-2-yl-5-[(4-chlorophenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53010553
N-cyclopentyl-5-[(4-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108226
N-(2-methoxyethyl)-5-[(4-methylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108262
N-benzyl-5-[(4-fluorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108205
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-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108196
5-[(4-acetylphenyl)sulfonylamino]-2-(azocan-1-yl)pyridine-3-carboxylic acid
CID 53056707
2-(azocan-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054691

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide (CID 53010578) is 4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCNCC3)c(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is MIWVOTSFWBVTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-24(2,3)18-6-8-20(9-7-18)33(31,32)27-19-16-21(23(30)29-12-4-5-13-29)22(26-17-19)28-14-10-25-11-15-28/h6-9,16-17,25,27H,4-5,10-15H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide?
4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 471.63 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 53010578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).