(2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane

C36H43ClF2N4O4S — CID 144785908

IUPAC(2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane
SMILESCC.COc1ccc(S(=O)(=O)N2CCNC[C@@H]2CCc2c(F)cccc2NC(=O)[C@@H](N)[C@H](C2=CCCC(F)=C2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C34H37ClF2N4O4S.C2H6/c1-45-27-12-14-28(15-13-27)46(43,44)41-18-17-39-21-26(41)11-16-29-30(37)9-4-10-31(29)40-34(42)33(38)32(22-5-2-7-24(35)19-22)23-6-3-8-25(36)20-23;1-2/h2,4-7,9-10,12-15,19-20,26,32-33,39H,3,8,11,16-18,21,38H2,1H3,(H,40,42);1-2H3/t26-,32-,33-;/m0./s1
InChIKeyOCJSJOJVXRCTEU-GGDBXYOGSA-N
MW701.28 g/mol
LogP6.73
Rot. Bonds11

About (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane

(2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane (PubChem CID 144785908) has the molecular formula C36H43ClF2N4O4S and a molecular weight of 701.28 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane
PubChem CID144785908
Molecular FormulaC36H43ClF2N4O4S
Molecular Weight701.28 g/mol
Exact Mass700.27
IUPAC Name(2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane
SMILESCC.COc1ccc(S(=O)(=O)N2CCNC[C@@H]2CCc2c(F)cccc2NC(=O)[C@@H](N)[C@H](C2=CCCC(F)=C2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C34H37ClF2N4O4S.C2H6/c1-45-27-12-14-28(15-13-27)46(43,44)41-18-17-39-21-26(41)11-16-29-30(37)9-4-10-31(29)40-34(42)33(38)32(22-5-2-7-24(35)19-22)23-6-3-8-25(36)20-23;1-2/h2,4-7,9-10,12-15,19-20,26,32-33,39H,3,8,11,16-18,21,38H2,1H3,(H,40,42);1-2H3/t26-,32-,33-;/m0./s1
InChIKeyOCJSJOJVXRCTEU-GGDBXYOGSA-N
XLogP6.73
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.28
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane with MolForge

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Related Compounds

(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 121377741
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123743419
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123737433
N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate
CID 144781481
(2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide
CID 154927410
(2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide
CID 121377930
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide
CID 144785918
methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate
CID 123981162
methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123322381
methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 154927751
methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate
CID 154927529
N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123995733

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane?
The IUPAC name of (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane (CID 144785908) is (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane.
What is the SMILES notation for (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane?
The canonical SMILES for (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane is CC.COc1ccc(S(=O)(=O)N2CCNC[C@@H]2CCc2c(F)cccc2NC(=O)[C@@H](N)[C@H](C2=CCCC(F)=C2)c2cccc(Cl)c2)cc1.
What is the InChIKey of (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane?
The InChIKey is OCJSJOJVXRCTEU-GGDBXYOGSA-N. The full InChI is InChI=1S/C34H37ClF2N4O4S.C2H6/c1-45-27-12-14-28(15-13-27)46(43,44)41-18-17-39-21-26(41)11-16-29-30(37)9-4-10-31(29)40-34(42)33(38)32(22-5-2-7-24(35)19-22)23-6-3-8-25(36)20-23;1-2/h2,4-7,9-10,12-15,19-20,26,32-33,39H,3,8,11,16-18,21,38H2,1H3,(H,40,42);1-2H3/t26-,32-,33-;/m0./s1.
What are the key properties of (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane?
(2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane has a molecular weight of 701.28 g/mol, XLogP of 6.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(3-chlorophenyl)-3-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperazin-2-yl]ethyl]phenyl]propanamide;ethane is sourced from PubChem (CID 144785908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).