N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide

C15H24ClFN2OS — CID 130299502

IUPACN-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
SMILESCN(C)CC[C@H](NS(=O)C(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C15H24ClFN2OS/c1-15(2,3)21(20)18-13(9-10-19(4)5)11-7-6-8-12(16)14(11)17/h6-8,13,18H,9-10H2,1-5H3/t13-,21?/m0/s1
InChIKeyPANIMQCVJKRCHP-JRTLGTJJSA-N
MW334.89 g/mol
LogP3.52
Rot. Bonds6

About N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide (PubChem CID 130299502) has the molecular formula C15H24ClFN2OS and a molecular weight of 334.89 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
PubChem CID130299502
Molecular FormulaC15H24ClFN2OS
Molecular Weight334.89 g/mol
Exact Mass334.13
IUPAC NameN-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
SMILESCN(C)CC[C@H](NS(=O)C(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C15H24ClFN2OS/c1-15(2,3)21(20)18-13(9-10-19(4)5)11-7-6-8-12(16)14(11)17/h6-8,13,18H,9-10H2,1-5H3/t13-,21?/m0/s1
InChIKeyPANIMQCVJKRCHP-JRTLGTJJSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 130299563
1-(3-Chloro-4-fluorophenyl)ethan-1-amine
CID 18543184
(1R)-1-(3-chloro-2-fluorophenyl)ethan-1-amine
CID 45072168
N-[(2R)-2-amino-2-(3-chlorophenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide
CID 177376829
(R)-N-[(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 11483827
N-[(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 134920343
(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide
CID 139093252
1-(4-chlorophenyl)-N3,N3-dimethylpropane-1,3-diamine
CID 11557554
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 45565779
N-[1-(3-chlorophenyl)ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 51133226
N-{[1-(3-chloro-4-fluorobenzyl)pyrrolidin-3-yl]methyl}ethanesulfonamide
CID 56751589
N-[2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]ethyl]methanesulfonamide
CID 72114884

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide (CID 130299502) is N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide is CN(C)CC[C@H](NS(=O)C(C)(C)C)c1cccc(Cl)c1F.
What is the InChIKey of N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is PANIMQCVJKRCHP-JRTLGTJJSA-N. The full InChI is InChI=1S/C15H24ClFN2OS/c1-15(2,3)21(20)18-13(9-10-19(4)5)11-7-6-8-12(16)14(11)17/h6-8,13,18H,9-10H2,1-5H3/t13-,21?/m0/s1.
What are the key properties of N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 334.89 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 130299502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).