N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide

C17H22ClF2N3O3S — CID 142311953

IUPACN-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide
SMILESC=CC[C@H](CNS(C)(=O)=O)[C@@H](C)C(F)(F)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C17H22ClF2N3O3S/c1-4-5-11(9-22-27(3,25)26)10(2)17(19,20)16(24)14-7-13(18)6-12-8-21-23-15(12)14/h4,6-8,10-11,16,22,24H,1,5,9H2,2-3H3,(H,21,23)/t10-,11-,16?/m1/s1
InChIKeyGFVILJMMNNLQRI-FBOURYKNSA-N
MW421.90 g/mol
LogP3.26
Rot. Bonds9

About N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide

N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide (PubChem CID 142311953) has the molecular formula C17H22ClF2N3O3S and a molecular weight of 421.90 g/mol. Its IUPAC name is N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide
PubChem CID142311953
Molecular FormulaC17H22ClF2N3O3S
Molecular Weight421.90 g/mol
Exact Mass421.10
IUPAC NameN-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide
SMILESC=CC[C@H](CNS(C)(=O)=O)[C@@H](C)C(F)(F)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C17H22ClF2N3O3S/c1-4-5-11(9-22-27(3,25)26)10(2)17(19,20)16(24)14-7-13(18)6-12-8-21-23-15(12)14/h4,6-8,10-11,16,22,24H,1,5,9H2,2-3H3,(H,21,23)/t10-,11-,16?/m1/s1
InChIKeyGFVILJMMNNLQRI-FBOURYKNSA-N
XLogP3.26
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide?
The IUPAC name of N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide (CID 142311953) is N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide?
The canonical SMILES for N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide is C=CC[C@H](CNS(C)(=O)=O)[C@@H](C)C(F)(F)C(O)c1cc(Cl)cc2cn[nH]c12.
What is the InChIKey of N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide?
The InChIKey is GFVILJMMNNLQRI-FBOURYKNSA-N. The full InChI is InChI=1S/C17H22ClF2N3O3S/c1-4-5-11(9-22-27(3,25)26)10(2)17(19,20)16(24)14-7-13(18)6-12-8-21-23-15(12)14/h4,6-8,10-11,16,22,24H,1,5,9H2,2-3H3,(H,21,23)/t10-,11-,16?/m1/s1.
What are the key properties of N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide?
N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide has a molecular weight of 421.90 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(2R)-4-(5-chloro-1H-indazol-7-yl)-3,3-difluoro-4-hydroxybutan-2-yl]pent-4-enyl]methanesulfonamide is sourced from PubChem (CID 142311953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).