(2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine

C25H29ClFN4O4S- — CID 137496953

IUPAC(2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine
SMILESC[C@H]1CN1N(CC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCCC1)c1ccccc1Cl)S(=O)[O-]
InChIInChI=1S/C25H30ClFN4O4S/c1-17-15-29(17)30(36(34)35)16-23(32)31(20-11-7-8-18(27)14-20)24(21-12-5-6-13-22(21)26)25(33)28-19-9-3-2-4-10-19/h5-8,11-14,17,19,24H,2-4,9-10,15-16H2,1H3,(H,28,33)(H,34,35)/p-1/t17-,24?,29?/m0/s1
InChIKeyLFLOJMUGGOYNKL-BRDCABSVSA-M
MW536.05 g/mol
LogP3.72
Rot. Bonds9

About (2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine

(2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine (PubChem CID 137496953) has the molecular formula C25H29ClFN4O4S- and a molecular weight of 536.05 g/mol. Its IUPAC name is (2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine.

Molecular Properties

Compound Name(2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine
PubChem CID137496953
Molecular FormulaC25H29ClFN4O4S-
Molecular Weight536.05 g/mol
Exact Mass535.16
IUPAC Name(2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine
SMILESC[C@H]1CN1N(CC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCCC1)c1ccccc1Cl)S(=O)[O-]
InChIInChI=1S/C25H30ClFN4O4S/c1-17-15-29(17)30(36(34)35)16-23(32)31(20-11-7-8-18(27)14-20)24(21-12-5-6-13-22(21)26)25(33)28-19-9-3-2-4-10-19/h5-8,11-14,17,19,24H,2-4,9-10,15-16H2,1H3,(H,28,33)(H,34,35)/p-1/t17-,24?,29?/m0/s1
InChIKeyLFLOJMUGGOYNKL-BRDCABSVSA-M
XLogP3.72
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.05
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide
CID 137496984
N-cyclohexyl-2-(3-fluoro-N-(2-pyrrolidin-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 71457355
tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate
CID 156686111
N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)azetidine-3-carboxamide
CID 137496991
2-amino-N-[(1R)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)prop-2-enamide
CID 156686109
[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
CID 137496903
2-(N-[2-(aziridin-1-ylsulfonylamino)acetyl]-3-fluoroanilino)-2-(2-chlorophenyl)-N-cyclohexylacetamide;(2S)-2-(N-[2-(aziridin-1-ylsulfonylamino)acetyl]-3-fluoroanilino)-2-(2-chlorophenyl)-N-cyclohexylacetamide;(2R)-2-(N-[2-(aziridin-1-ylsulfonylamino)acetyl]-3-fluoroanilino)-2-(2-chlorophenyl)-N-cyclohexylacetamide;(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide;(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide;(2S)-2-(aziridin-1-ylsulfonylamino)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide
CID 161017029
(3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 137439946
1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 137496877
methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 71664419
(3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide
CID 137440087
(2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane
CID 161012090

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine?
The IUPAC name of (2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine (CID 137496953) is (2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine.
What is the SMILES notation for (2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine?
The canonical SMILES for (2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine is C[C@H]1CN1N(CC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCCC1)c1ccccc1Cl)S(=O)[O-].
What is the InChIKey of (2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine?
The InChIKey is LFLOJMUGGOYNKL-BRDCABSVSA-M. The full InChI is InChI=1S/C25H30ClFN4O4S/c1-17-15-29(17)30(36(34)35)16-23(32)31(20-11-7-8-18(27)14-20)24(21-12-5-6-13-22(21)26)25(33)28-19-9-3-2-4-10-19/h5-8,11-14,17,19,24H,2-4,9-10,15-16H2,1H3,(H,28,33)(H,34,35)/p-1/t17-,24?,29?/m0/s1.
What are the key properties of (2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine?
(2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine has a molecular weight of 536.05 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine is sourced from PubChem (CID 137496953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).