4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide

C28H30ClF2N3O4S — CID 71542681

IUPAC4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(-c4ccc(F)cc4F)c(Cl)c1)C(C3)C2
InChIInChI=1S/C28H30ClF2N3O4S/c29-23-10-20(4-6-21(23)22-5-1-18(30)9-24(22)31)39(37,38)34(19-2-3-19)14-25(35)33-26-16-7-15-8-17(26)13-28(11-15,12-16)27(32)36/h1,4-6,9-10,15-17,19,26H,2-3,7-8,11-14H2,(H2,32,36)(H,33,35)
InChIKeyKEPSKQOMWXFHQC-UHFFFAOYSA-N
MW578.08 g/mol
LogP4.23
Rot. Bonds8

About 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide

4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide (PubChem CID 71542681) has the molecular formula C28H30ClF2N3O4S and a molecular weight of 578.08 g/mol. Its IUPAC name is 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
PubChem CID71542681
Molecular FormulaC28H30ClF2N3O4S
Molecular Weight578.08 g/mol
Exact Mass577.16
IUPAC Name4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(-c4ccc(F)cc4F)c(Cl)c1)C(C3)C2
InChIInChI=1S/C28H30ClF2N3O4S/c29-23-10-20(4-6-21(23)22-5-1-18(30)9-24(22)31)39(37,38)34(19-2-3-19)14-25(35)33-26-16-7-15-8-17(26)13-28(11-15,12-16)27(32)36/h1,4-6,9-10,15-17,19,26H,2-3,7-8,11-14H2,(H2,32,36)(H,33,35)
InChIKeyKEPSKQOMWXFHQC-UHFFFAOYSA-N
XLogP4.23
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.08
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide with MolForge

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Related Compounds

4-[[2-[(3-chloro-4-fluorophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
CID 71541927
4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide
CID 71541828
4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
CID 71542303
4-[[1-[(2,5-difluorophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294198
4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 127039136
2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]-N-(2,4-difluorophenyl)acetamide
CID 1330856
(3R)-4-[[1-[[(3,4-difluorophenyl)sulfonylamino]methyl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 118049692
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-(2,4-difluorophenyl)acetamide
CID 126062232
4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543143
4-[[3-[(3-chlorophenyl)sulfonyl-methylamino]benzoyl]amino]adamantane-1-carboxamide
CID 118035168
4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 118035384
4-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]adamantane-1-carboxamide
CID 118260381

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide (CID 71542681) is 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(-c4ccc(F)cc4F)c(Cl)c1)C(C3)C2.
What is the InChIKey of 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is KEPSKQOMWXFHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N3O4S/c29-23-10-20(4-6-21(23)22-5-1-18(30)9-24(22)31)39(37,38)34(19-2-3-19)14-25(35)33-26-16-7-15-8-17(26)13-28(11-15,12-16)27(32)36/h1,4-6,9-10,15-17,19,26H,2-3,7-8,11-14H2,(H2,32,36)(H,33,35).
What are the key properties of 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 578.08 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71542681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).