(R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide

C29H29ClN2O2S — CID 164730172

IUPAC(R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@H](c1ccco1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C29H29ClN2O2S/c1-29(2,3)35(33)32-28(25-19-12-20-34-25)27(23-17-10-11-18-24(23)30)31-26(21-13-6-4-7-14-21)22-15-8-5-9-16-22/h4-20,27-28,32H,1-3H3/t27-,28+,35+/m0/s1
InChIKeyCLZJHBVMKUIFGN-BNLPXROOSA-N
MW505.08 g/mol
LogP7.30
Rot. Bonds8

About (R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 164730172) has the molecular formula C29H29ClN2O2S and a molecular weight of 505.08 g/mol. Its IUPAC name is (R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID164730172
Molecular FormulaC29H29ClN2O2S
Molecular Weight505.08 g/mol
Exact Mass504.16
IUPAC Name(R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@H](c1ccco1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C29H29ClN2O2S/c1-29(2,3)35(33)32-28(25-19-12-20-34-25)27(23-17-10-11-18-24(23)30)31-26(21-13-6-4-7-14-21)22-15-8-5-9-16-22/h4-20,27-28,32H,1-3H3/t27-,28+,35+/m0/s1
InChIKeyCLZJHBVMKUIFGN-BNLPXROOSA-N
XLogP7.30
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.08
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 102333980
N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 122219189
(S)-N-[(1R)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 71288215
N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 164702773
(R)-N-[(1S)-1-(furan-2-yl)propyl]-2-methylpropane-2-sulfinamide
CID 135000754
2-[1-(2-chlorophenyl)ethyl]furan
CID 21387745
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980
N-tert-butylsulfinylbenzamide
CID 132577601
propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate
CID 102144785
N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
CID 172524574
2-methyl-N-[(S)-(3-methylfuran-2-yl)-phenylmethyl]propane-2-sulfinamide
CID 102392141
(R)-N-[(1S,2R)-1-(4-chlorophenyl)-2-hydroxy-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 135061289

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide (CID 164730172) is (R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@H](c1ccco1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of (R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is CLZJHBVMKUIFGN-BNLPXROOSA-N. The full InChI is InChI=1S/C29H29ClN2O2S/c1-29(2,3)35(33)32-28(25-19-12-20-34-25)27(23-17-10-11-18-24(23)30)31-26(21-13-6-4-7-14-21)22-15-8-5-9-16-22/h4-20,27-28,32H,1-3H3/t27-,28+,35+/m0/s1.
What are the key properties of (R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 505.08 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164730172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).