N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide

C24H31Cl2FN2O2S — CID 89334738

IUPACN-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide
SMILESC=C(CCCC[C@H](C)CNS(=O)(=O)c1cc(Cl)ccc1Cl)C[C@H](N)Cc1ccccc1F
InChIInChI=1S/C24H31Cl2FN2O2S/c1-17(13-21(28)14-19-9-5-6-10-23(19)27)7-3-4-8-18(2)16-29-32(30,31)24-15-20(25)11-12-22(24)26/h5-6,9-12,15,18,21,29H,1,3-4,7-8,13-14,16,28H2,2H3/t18-,21-/m0/s1
InChIKeyQVGHVONWSOXSSS-RXVVDRJESA-N
MW501.50 g/mol
LogP6.12
Rot. Bonds13

About N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide

N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 89334738) has the molecular formula C24H31Cl2FN2O2S and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide
PubChem CID89334738
Molecular FormulaC24H31Cl2FN2O2S
Molecular Weight501.50 g/mol
Exact Mass500.15
IUPAC NameN-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide
SMILESC=C(CCCC[C@H](C)CNS(=O)(=O)c1cc(Cl)ccc1Cl)C[C@H](N)Cc1ccccc1F
InChIInChI=1S/C24H31Cl2FN2O2S/c1-17(13-21(28)14-19-9-5-6-10-23(19)27)7-3-4-8-18(2)16-29-32(30,31)24-15-20(25)11-12-22(24)26/h5-6,9-12,15,18,21,29H,1,3-4,7-8,13-14,16,28H2,2H3/t18-,21-/m0/s1
InChIKeyQVGHVONWSOXSSS-RXVVDRJESA-N
XLogP6.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
CID 45269122
2,5-dichloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 4858598
2,5-dichloro-N-[(2S)-2-(dimethylamino)propyl]benzenesulfonamide
CID 34132352
N-(2-amino-2-phenylethyl)-2-chloro-5-fluorobenzenesulfonamide
CID 75431000
N-(2-aminopentyl)-2-chloro-5-fluorobenzenesulfonamide
CID 86780772
2-amino-5-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 60986102
5-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683197
(3R)-3-amino-N-[1-(4-chlorophenyl)ethyl]-4-(2-fluorophenyl)butanamide
CID 11616967
(4R)-4-amino-5-(2-fluorophenyl)pentan-2-one
CID 59650649
N-(2-amino-2-cyclopropylethyl)-2,5-dichlorobenzenesulfonamide;hydrochloride
CID 120582919
N-[(2-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 105399556
2-[(2,5-dichlorophenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 43017438

Frequently Asked Questions

What is the IUPAC name of N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide (CID 89334738) is N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide is C=C(CCCC[C@H](C)CNS(=O)(=O)c1cc(Cl)ccc1Cl)C[C@H](N)Cc1ccccc1F.
What is the InChIKey of N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is QVGHVONWSOXSSS-RXVVDRJESA-N. The full InChI is InChI=1S/C24H31Cl2FN2O2S/c1-17(13-21(28)14-19-9-5-6-10-23(19)27)7-3-4-8-18(2)16-29-32(30,31)24-15-20(25)11-12-22(24)26/h5-6,9-12,15,18,21,29H,1,3-4,7-8,13-14,16,28H2,2H3/t18-,21-/m0/s1.
What are the key properties of N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide?
N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 501.50 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 89334738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).