4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide

C20H22ClN5O3S — CID 55469910

IUPAC4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ncccc3C#N)CC2)c1
InChIInChI=1S/C20H22ClN5O3S/c1-14(2)24-30(28,29)16-5-6-18(21)17(12-16)20(27)26-10-8-25(9-11-26)19-15(13-22)4-3-7-23-19/h3-7,12,14,24H,8-11H2,1-2H3
InChIKeyDWJMWVWSTABKHX-UHFFFAOYSA-N
MW447.95 g/mol
LogP2.26
Rot. Bonds5

About 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide

4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 55469910) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID55469910
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ncccc3C#N)CC2)c1
InChIInChI=1S/C20H22ClN5O3S/c1-14(2)24-30(28,29)16-5-6-18(21)17(12-16)20(27)26-10-8-25(9-11-26)19-15(13-22)4-3-7-23-19/h3-7,12,14,24H,8-11H2,1-2H3
InChIKeyDWJMWVWSTABKHX-UHFFFAOYSA-N
XLogP2.26
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455914
4-chloro-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 26696137
N-[2-chloro-5-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 55456171
4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 55456659
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
N-[3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55455438
4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55455849
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55461328
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55455435
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide (CID 55469910) is 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ncccc3C#N)CC2)c1.
What is the InChIKey of 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is DWJMWVWSTABKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-14(2)24-30(28,29)16-5-6-18(21)17(12-16)20(27)26-10-8-25(9-11-26)19-15(13-22)4-3-7-23-19/h3-7,12,14,24H,8-11H2,1-2H3.
What are the key properties of 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 447.95 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 55469910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).