5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C19H23ClF2N4O2S — CID 134429575

IUPAC5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl
InChIInChI=1S/C19H23ClF2N4O2S/c1-26(2)16-7-4-3-6-14(16)23-15-11-13(21)17(10-12(15)20)29(27,28)25-19-9-5-8-18(22)24-19/h5,8-11,14,16,23H,3-4,6-7H2,1-2H3,(H,24,25)/t14-,16-/m0/s1
InChIKeyAMQGCVXPNJZQRQ-HOCLYGCPSA-N
MW444.94 g/mol
LogP4.10
Rot. Bonds6

About 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134429575) has the molecular formula C19H23ClF2N4O2S and a molecular weight of 444.94 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134429575
Molecular FormulaC19H23ClF2N4O2S
Molecular Weight444.94 g/mol
Exact Mass444.12
IUPAC Name5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl
InChIInChI=1S/C19H23ClF2N4O2S/c1-26(2)16-7-4-3-6-14(16)23-15-11-13(21)17(10-12(15)20)29(27,28)25-19-9-5-8-18(22)24-19/h5,8-11,14,16,23H,3-4,6-7H2,1-2H3,(H,24,25)/t14-,16-/m0/s1
InChIKeyAMQGCVXPNJZQRQ-HOCLYGCPSA-N
XLogP4.10
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134429575) is 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is AMQGCVXPNJZQRQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H23ClF2N4O2S/c1-26(2)16-7-4-3-6-14(16)23-15-11-13(21)17(10-12(15)20)29(27,28)25-19-9-5-8-18(22)24-19/h5,8-11,14,16,23H,3-4,6-7H2,1-2H3,(H,24,25)/t14-,16-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 444.94 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134429575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).