4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C22H25ClF2N4O2S — CID 134429602

IUPAC4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3CC3C2)cc1F
InChIInChI=1S/C22H25ClF2N4O2S/c23-15-9-20(32(30,31)28-22-7-3-6-21(25)27-22)16(24)10-18(15)26-17-4-1-2-5-19(17)29-11-13-8-14(13)12-29/h3,6-7,9-10,13-14,17,19,26H,1-2,4-5,8,11-12H2,(H,27,28)/t13?,14?,17-,19-/m0/s1
InChIKeyGASHFJSCWZCKJV-YGDNTTNZSA-N
MW482.98 g/mol
LogP4.49
Rot. Bonds6

About 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134429602) has the molecular formula C22H25ClF2N4O2S and a molecular weight of 482.98 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134429602
Molecular FormulaC22H25ClF2N4O2S
Molecular Weight482.98 g/mol
Exact Mass482.14
IUPAC Name4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3CC3C2)cc1F
InChIInChI=1S/C22H25ClF2N4O2S/c23-15-9-20(32(30,31)28-22-7-3-6-21(25)27-22)16(24)10-18(15)26-17-4-1-2-5-19(17)29-11-13-8-14(13)12-29/h3,6-7,9-10,13-14,17,19,26H,1-2,4-5,8,11-12H2,(H,27,28)/t13?,14?,17-,19-/m0/s1
InChIKeyGASHFJSCWZCKJV-YGDNTTNZSA-N
XLogP4.49
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 54.49
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 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134429602) is 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3CC3C2)cc1F.
What is the InChIKey of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is GASHFJSCWZCKJV-YGDNTTNZSA-N. The full InChI is InChI=1S/C22H25ClF2N4O2S/c23-15-9-20(32(30,31)28-22-7-3-6-21(25)27-22)16(24)10-18(15)26-17-4-1-2-5-19(17)29-11-13-8-14(13)12-29/h3,6-7,9-10,13-14,17,19,26H,1-2,4-5,8,11-12H2,(H,27,28)/t13?,14?,17-,19-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 482.98 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134429602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).