N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide

C30H43F2N3O4S — CID 11238574

IUPACN-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)CCCS(N)(=O)=O)CCCCC2)c1
InChIInChI=1S/C30H43F2N3O4S/c1-29(2,3)22-9-7-10-23(18-22)30(12-5-4-6-13-30)34-20-27(36)26(17-21-15-24(31)19-25(32)16-21)35-28(37)11-8-14-40(33,38)39/h7,9-10,15-16,18-19,26-27,34,36H,4-6,8,11-14,17,20H2,1-3H3,(H,35,37)(H2,33,38,39)
InChIKeyFVBBQFVAUMGALL-UHFFFAOYSA-N
MW579.75 g/mol
LogP4.17
Rot. Bonds12

About N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide

N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide (PubChem CID 11238574) has the molecular formula C30H43F2N3O4S and a molecular weight of 579.75 g/mol. Its IUPAC name is N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide.

Molecular Properties

Compound NameN-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide
PubChem CID11238574
Molecular FormulaC30H43F2N3O4S
Molecular Weight579.75 g/mol
Exact Mass579.29
IUPAC NameN-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)CCCS(N)(=O)=O)CCCCC2)c1
InChIInChI=1S/C30H43F2N3O4S/c1-29(2,3)22-9-7-10-23(18-22)30(12-5-4-6-13-30)34-20-27(36)26(17-21-15-24(31)19-25(32)16-21)35-28(37)11-8-14-40(33,38)39/h7,9-10,15-16,18-19,26-27,34,36H,4-6,8,11-14,17,20H2,1-3H3,(H,35,37)(H2,33,38,39)
InChIKeyFVBBQFVAUMGALL-UHFFFAOYSA-N
XLogP4.17
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide
CID 159399947
ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate
CID 11308535
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(methanesulfonamido)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591377
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
CID 11215403
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
N-[4-[[3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 75116665
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol
CID 59599216

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide?
The IUPAC name of N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide (CID 11238574) is N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide.
What is the SMILES notation for N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide?
The canonical SMILES for N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide is CC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)CCCS(N)(=O)=O)CCCCC2)c1.
What is the InChIKey of N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide?
The InChIKey is FVBBQFVAUMGALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F2N3O4S/c1-29(2,3)22-9-7-10-23(18-22)30(12-5-4-6-13-30)34-20-27(36)26(17-21-15-24(31)19-25(32)16-21)35-28(37)11-8-14-40(33,38)39/h7,9-10,15-16,18-19,26-27,34,36H,4-6,8,11-14,17,20H2,1-3H3,(H,35,37)(H2,33,38,39).
What are the key properties of N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide?
N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide has a molecular weight of 579.75 g/mol, XLogP of 4.17, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide is sourced from PubChem (CID 11238574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).