4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

C21H27Cl2N3O4S — CID 118035384

IUPAC4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H27Cl2N3O4S/c1-20(2,26-31(29,30)16-7-14(22)3-4-15(16)23)19(28)25-17-12-5-11-6-13(17)10-21(8-11,9-12)18(24)27/h3-4,7,11-13,17,26H,5-6,8-10H2,1-2H3,(H2,24,27)(H,25,28)
InChIKeyZSCNPOIGGLAUSB-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.85
Rot. Bonds6

About 4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 118035384) has the molecular formula C21H27Cl2N3O4S and a molecular weight of 488.44 g/mol. Its IUPAC name is 4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID118035384
Molecular FormulaC21H27Cl2N3O4S
Molecular Weight488.44 g/mol
Exact Mass487.11
IUPAC Name4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H27Cl2N3O4S/c1-20(2,26-31(29,30)16-7-14(22)3-4-15(16)23)19(28)25-17-12-5-11-6-13(17)10-21(8-11,9-12)18(24)27/h3-4,7,11-13,17,26H,5-6,8-10H2,1-2H3,(H2,24,27)(H,25,28)
InChIKeyZSCNPOIGGLAUSB-UHFFFAOYSA-N
XLogP2.85
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 118035384) is 4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is ZSCNPOIGGLAUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O4S/c1-20(2,26-31(29,30)16-7-14(22)3-4-15(16)23)19(28)25-17-12-5-11-6-13(17)10-21(8-11,9-12)18(24)27/h3-4,7,11-13,17,26H,5-6,8-10H2,1-2H3,(H2,24,27)(H,25,28).
What are the key properties of 4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 488.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 118035384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).