N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide

C30H35F2N3O5S — CID 21086884

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C30H35F2N3O5S/c1-2-21-4-3-5-22(14-21)19-33-20-29(36)28(17-23-15-25(31)18-26(32)16-23)34-30(37)24-6-8-27(9-7-24)41(38,39)35-10-12-40-13-11-35/h3-9,14-16,18,28-29,33,36H,2,10-13,17,19-20H2,1H3,(H,34,37)
InChIKeyABMQRESDLURWPJ-UHFFFAOYSA-N
MW587.69 g/mol
LogP3.04
Rot. Bonds12

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 21086884) has the molecular formula C30H35F2N3O5S and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID21086884
Molecular FormulaC30H35F2N3O5S
Molecular Weight587.69 g/mol
Exact Mass587.23
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C30H35F2N3O5S/c1-2-21-4-3-5-22(14-21)19-33-20-29(36)28(17-23-15-25(31)18-26(32)16-23)34-30(37)24-6-8-27(9-7-24)41(38,39)35-10-12-40-13-11-35/h3-9,14-16,18,28-29,33,36H,2,10-13,17,19-20H2,1H3,(H,34,37)
InChIKeyABMQRESDLURWPJ-UHFFFAOYSA-N
XLogP3.04
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide
CID 21086675
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 57487702
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide
CID 76551865
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide
CID 142673171
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-4-methylbenzamide
CID 58802530
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide (CID 21086884) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is ABMQRESDLURWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O5S/c1-2-21-4-3-5-22(14-21)19-33-20-29(36)28(17-23-15-25(31)18-26(32)16-23)34-30(37)24-6-8-27(9-7-24)41(38,39)35-10-12-40-13-11-35/h3-9,14-16,18,28-29,33,36H,2,10-13,17,19-20H2,1H3,(H,34,37).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 587.69 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 21086884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).