N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide

C24H29ClFN7O2S — CID 57404620

IUPACN-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC5CC5)CC4)c3)nn2)c1Cl
InChIInChI=1S/C24H29ClFN7O2S/c1-2-11-36(34,35)29-21-6-5-20(26)24(23(21)25)33-16-22(28-30-33)18-12-19(14-27-13-18)32-9-7-31(8-10-32)15-17-3-4-17/h5-6,12-14,16-17,29H,2-4,7-11,15H2,1H3
InChIKeyZCJRDUOZDMGVFQ-UHFFFAOYSA-N
MW534.06 g/mol
LogP3.81
Rot. Bonds9

About N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide

N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide (PubChem CID 57404620) has the molecular formula C24H29ClFN7O2S and a molecular weight of 534.06 g/mol. Its IUPAC name is N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide
PubChem CID57404620
Molecular FormulaC24H29ClFN7O2S
Molecular Weight534.06 g/mol
Exact Mass533.18
IUPAC NameN-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC5CC5)CC4)c3)nn2)c1Cl
InChIInChI=1S/C24H29ClFN7O2S/c1-2-11-36(34,35)29-21-6-5-20(26)24(23(21)25)33-16-22(28-30-33)18-12-19(14-27-13-18)32-9-7-31(8-10-32)15-17-3-4-17/h5-6,12-14,16-17,29H,2-4,7-11,15H2,1H3
InChIKeyZCJRDUOZDMGVFQ-UHFFFAOYSA-N
XLogP3.81
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
CID 57406677
1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine
CID 147816842
1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine
CID 160653037
N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide
CID 57404787
2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile
CID 140602741
4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine
CID 157126687
2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide
CID 161224131
N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide
CID 70903014
1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine
CID 157467673
N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide
CID 123985459
3-(aziridin-1-yl)-5-(1-ethyltriazol-4-yl)pyridine
CID 176815593
N-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 70902972

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide (CID 57404620) is N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC5CC5)CC4)c3)nn2)c1Cl.
What is the InChIKey of N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide?
The InChIKey is ZCJRDUOZDMGVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN7O2S/c1-2-11-36(34,35)29-21-6-5-20(26)24(23(21)25)33-16-22(28-30-33)18-12-19(14-27-13-18)32-9-7-31(8-10-32)15-17-3-4-17/h5-6,12-14,16-17,29H,2-4,7-11,15H2,1H3.
What are the key properties of N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide?
N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide has a molecular weight of 534.06 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 57404620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).