3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide

C34H35F4N3O4S — CID 144785985

IUPAC3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
SMILESCCNC[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)c1cc(F)cc(F)c1)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C34H35F4N3O4S/c1-3-39-21-27(41-46(43,44)29-14-12-28(45-2)13-15-29)11-16-30-32(38)5-4-6-33(30)40-34(42)20-31(22-7-9-24(35)10-8-22)23-17-25(36)19-26(37)18-23/h4-10,12-15,17-19,27,31,39,41H,3,11,16,20-21H2,1-2H3,(H,40,42)/t27-,31?/m0/s1
InChIKeySMGDIHPANYGXTG-LMUZMDBKSA-N
MW657.73 g/mol
LogP6.30
Rot. Bonds15

About 3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide

3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 144785985) has the molecular formula C34H35F4N3O4S and a molecular weight of 657.73 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
PubChem CID144785985
Molecular FormulaC34H35F4N3O4S
Molecular Weight657.73 g/mol
Exact Mass657.23
IUPAC Name3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
SMILESCCNC[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)c1cc(F)cc(F)c1)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C34H35F4N3O4S/c1-3-39-21-27(41-46(43,44)29-14-12-28(45-2)13-15-29)11-16-30-32(38)5-4-6-33(30)40-34(42)20-31(22-7-9-24(35)10-8-22)23-17-25(36)19-26(37)18-23/h4-10,12-15,17-19,27,31,39,41H,3,11,16,20-21H2,1-2H3,(H,40,42)/t27-,31?/m0/s1
InChIKeySMGDIHPANYGXTG-LMUZMDBKSA-N
XLogP6.30
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 144785925
(3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide
CID 139397890
3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methylphenyl)sulfanylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 144781556
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 118356527
3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 144785848
3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide
CID 154927659
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-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123832138
N-[2-(aminomethyl)-3-fluorophenyl]-4-methoxybenzenesulfonamide
CID 43580855
(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoate
CID 2038667
N-(2-ethylphenyl)-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1260792

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide (CID 144785985) is 3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide is CCNC[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)c1cc(F)cc(F)c1)NS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is SMGDIHPANYGXTG-LMUZMDBKSA-N. The full InChI is InChI=1S/C34H35F4N3O4S/c1-3-39-21-27(41-46(43,44)29-14-12-28(45-2)13-15-29)11-16-30-32(38)5-4-6-33(30)40-34(42)20-31(22-7-9-24(35)10-8-22)23-17-25(36)19-26(37)18-23/h4-10,12-15,17-19,27,31,39,41H,3,11,16,20-21H2,1-2H3,(H,40,42)/t27-,31?/m0/s1.
What are the key properties of 3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 657.73 g/mol, XLogP of 6.30, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 144785985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).