N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide

C36H37ClF4N4O4S — CID 123495537

IUPACN-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide
SMILESCOCNC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccccc1Cl)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C36H37ClF4N4O4S/c1-22-19-42-20-28(45(22)50(47,48)33-9-4-3-6-30(33)37)14-15-29-31(41)7-5-8-32(29)44-36(46)35(43-21-49-2)34(23-10-12-25(38)13-11-23)24-16-26(39)18-27(40)17-24/h3-13,16-18,22,28,34-35,42-43H,14-15,19-21H2,1-2H3,(H,44,46)
InChIKeyZOXMOEWZSWUYQU-UHFFFAOYSA-N
MW733.23 g/mol
LogP6.21
Rot. Bonds13

About N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide

N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide (PubChem CID 123495537) has the molecular formula C36H37ClF4N4O4S and a molecular weight of 733.23 g/mol. Its IUPAC name is N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide.

Molecular Properties

Compound NameN-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide
PubChem CID123495537
Molecular FormulaC36H37ClF4N4O4S
Molecular Weight733.23 g/mol
Exact Mass732.22
IUPAC NameN-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide
SMILESCOCNC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccccc1Cl)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C36H37ClF4N4O4S/c1-22-19-42-20-28(45(22)50(47,48)33-9-4-3-6-30(33)37)14-15-29-31(41)7-5-8-32(29)44-36(46)35(43-21-49-2)34(23-10-12-25(38)13-11-23)24-16-26(39)18-27(40)17-24/h3-13,16-18,22,28,34-35,42-43H,14-15,19-21H2,1-2H3,(H,44,46)
InChIKeyZOXMOEWZSWUYQU-UHFFFAOYSA-N
XLogP6.21
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.23
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[4-[2-[(2S,6S)-1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 140721255
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
methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate
CID 123152904
(3S,4S)-3-amino-1-[4-[2-[(2S,6S)-1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one
CID 147524804
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
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 154927149
methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 123684551
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 161131173
(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
methyl N-[(1S,2S)-4-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 149412737
methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate
CID 154927765
methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123752922

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide?
The IUPAC name of N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide (CID 123495537) is N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide.
What is the SMILES notation for N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide?
The canonical SMILES for N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide is COCNC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccccc1Cl)C(c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide?
The InChIKey is ZOXMOEWZSWUYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF4N4O4S/c1-22-19-42-20-28(45(22)50(47,48)33-9-4-3-6-30(33)37)14-15-29-31(41)7-5-8-32(29)44-36(46)35(43-21-49-2)34(23-10-12-25(38)13-11-23)24-16-26(39)18-27(40)17-24/h3-13,16-18,22,28,34-35,42-43H,14-15,19-21H2,1-2H3,(H,44,46).
What are the key properties of N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide?
N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide has a molecular weight of 733.23 g/mol, XLogP of 6.21, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide is sourced from PubChem (CID 123495537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).