phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane

C26H26F2N2O4S — CID 159426064

IUPACphenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane
SMILESCOc1ccc(N(C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Oc2ccccc2)C2CC2)cc1.S
InChIInChI=1S/C26H24F2N2O4.H2S/c1-33-22-11-9-21(10-12-22)30(20-7-8-20)25(31)24(15-17-13-18(27)16-19(28)14-17)29-26(32)34-23-5-3-2-4-6-23;/h2-6,9-14,16,20,24H,7-8,15H2,1H3,(H,29,32);1H2/t24-;/m0./s1
InChIKeyLQJFNTHNKSJTSM-JIDHJSLPSA-N
MW500.57 g/mol
LogP4.98
Rot. Bonds8

About phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane

phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane (PubChem CID 159426064) has the molecular formula C26H26F2N2O4S and a molecular weight of 500.57 g/mol. Its IUPAC name is phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane.

Molecular Properties

Compound Namephenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane
PubChem CID159426064
Molecular FormulaC26H26F2N2O4S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Namephenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane
SMILESCOc1ccc(N(C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Oc2ccccc2)C2CC2)cc1.S
InChIInChI=1S/C26H24F2N2O4.H2S/c1-33-22-11-9-21(10-12-22)30(20-7-8-20)25(31)24(15-17-13-18(27)16-19(28)14-17)29-26(32)34-23-5-3-2-4-6-23;/h2-6,9-14,16,20,24H,7-8,15H2,1H3,(H,29,32);1H2/t24-;/m0./s1
InChIKeyLQJFNTHNKSJTSM-JIDHJSLPSA-N
XLogP4.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-cyclopropyl-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)propanamide
CID 122648496
phenyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 122648168
(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 175228171
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
N-(4-fluorophenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpropanamide
CID 42853264
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-fluoro-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 122647106
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide
CID 134338258
tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 134371554

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane?
The IUPAC name of phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane (CID 159426064) is phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane.
What is the SMILES notation for phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane?
The canonical SMILES for phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane is COc1ccc(N(C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Oc2ccccc2)C2CC2)cc1.S.
What is the InChIKey of phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane?
The InChIKey is LQJFNTHNKSJTSM-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H24F2N2O4.H2S/c1-33-22-11-9-21(10-12-22)30(20-7-8-20)25(31)24(15-17-13-18(27)16-19(28)14-17)29-26(32)34-23-5-3-2-4-6-23;/h2-6,9-14,16,20,24H,7-8,15H2,1H3,(H,29,32);1H2/t24-;/m0./s1.
What are the key properties of phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane?
phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane has a molecular weight of 500.57 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-1-(N-cyclopropyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate;sulfane is sourced from PubChem (CID 159426064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).