(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide

C19H25ClF5NOS — CID 167527880

IUPAC(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)NC(CC1CCC(C(F)(F)F)CC1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C19H25ClF5NOS/c1-18(2,3)28(27)26-15(13-8-9-14(21)16(20)17(13)22)10-11-4-6-12(7-5-11)19(23,24)25/h8-9,11-12,15,26H,4-7,10H2,1-3H3/t11?,12?,15?,28-/m1/s1
InChIKeyBRZBUUZAVBVGQE-GOWAYXNDSA-N
MW445.93 g/mol
LogP6.47
Rot. Bonds5

About (R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 167527880) has the molecular formula C19H25ClF5NOS and a molecular weight of 445.93 g/mol. Its IUPAC name is (R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID167527880
Molecular FormulaC19H25ClF5NOS
Molecular Weight445.93 g/mol
Exact Mass445.13
IUPAC Name(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)NC(CC1CCC(C(F)(F)F)CC1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C19H25ClF5NOS/c1-18(2,3)28(27)26-15(13-8-9-14(21)16(20)17(13)22)10-11-4-6-12(7-5-11)19(23,24)25/h8-9,11-12,15,26H,4-7,10H2,1-3H3/t11?,12?,15?,28-/m1/s1
InChIKeyBRZBUUZAVBVGQE-GOWAYXNDSA-N
XLogP6.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(R)-N-[(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 11483827
(R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide
CID 12023405
N-[(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 134920343
(R)-2-methyl-N-[(1S,2S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide
CID 134956608
(R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]propane-2-sulfinamide
CID 135006686
(S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 135006846
(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide
CID 139093252
N-[1-(3-chlorophenyl)ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 51133226
(S)-N-((R)-1-(4-chloro-2-fluorophenyl)ethyl)-2-methylpropane-2-sulfinamide
CID 57781961
N-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 57781973
(R)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 58109223
(R)-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 58109607

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide (CID 167527880) is (R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)NC(CC1CCC(C(F)(F)F)CC1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is BRZBUUZAVBVGQE-GOWAYXNDSA-N. The full InChI is InChI=1S/C19H25ClF5NOS/c1-18(2,3)28(27)26-15(13-8-9-14(21)16(20)17(13)22)10-11-4-6-12(7-5-11)19(23,24)25/h8-9,11-12,15,26H,4-7,10H2,1-3H3/t11?,12?,15?,28-/m1/s1.
What are the key properties of (R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 445.93 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167527880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).