4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide

C20H20BrN5O3S — CID 55456659

IUPAC4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)CC1
InChIInChI=1S/C20H20BrN5O3S/c21-18-6-5-16(30(28,29)24-15-3-4-15)12-17(18)20(27)26-10-8-25(9-11-26)19-14(13-22)2-1-7-23-19/h1-2,5-7,12,15,24H,3-4,8-11H2
InChIKeyWIQKOZZUHJECHO-UHFFFAOYSA-N
MW490.38 g/mol
LogP2.12
Rot. Bonds5

About 4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide

4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide (PubChem CID 55456659) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is 4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
PubChem CID55456659
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC Name4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)CC1
InChIInChI=1S/C20H20BrN5O3S/c21-18-6-5-16(30(28,29)24-15-3-4-15)12-17(18)20(27)26-10-8-25(9-11-26)19-14(13-22)2-1-7-23-19/h1-2,5-7,12,15,24H,3-4,8-11H2
InChIKeyWIQKOZZUHJECHO-UHFFFAOYSA-N
XLogP2.12
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 55469910
2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455914
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
N-cyclopropyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 30690904
2-[4-(anthracene-9-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 11741241
4-bromo-N-cyclopropyl-3-(3-ethylpiperidine-1-carbonyl)benzenesulfonamide
CID 55654688
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
2-bromo-5-(cyclopropylsulfamoyl)benzoate
CID 7128950
3-(benzamidocarbamoyl)-4-bromo-N-cyclopropylbenzenesulfonamide
CID 27839003
4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 52908654

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide (CID 55456659) is 4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide is N#Cc1cccnc1N1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide?
The InChIKey is WIQKOZZUHJECHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c21-18-6-5-16(30(28,29)24-15-3-4-15)12-17(18)20(27)26-10-8-25(9-11-26)19-14(13-22)2-1-7-23-19/h1-2,5-7,12,15,24H,3-4,8-11H2.
What are the key properties of 4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide?
4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 490.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 55456659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).