4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide

C23H32ClN3O4S — CID 118035002

IUPAC4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC(C)(C)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C23H32ClN3O4S/c1-13-17(24)5-4-6-18(13)32(30,31)26-12-22(2,3)21(29)27-19-15-7-14-8-16(19)11-23(9-14,10-15)20(25)28/h4-6,14-16,19,26H,7-12H2,1-3H3,(H2,25,28)(H,27,29)
InChIKeyYKOJLXWTWXTCSU-UHFFFAOYSA-N
MW482.05 g/mol
LogP2.75
Rot. Bonds7

About 4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide

4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 118035002) has the molecular formula C23H32ClN3O4S and a molecular weight of 482.05 g/mol. Its IUPAC name is 4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID118035002
Molecular FormulaC23H32ClN3O4S
Molecular Weight482.05 g/mol
Exact Mass481.18
IUPAC Name4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC(C)(C)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C23H32ClN3O4S/c1-13-17(24)5-4-6-18(13)32(30,31)26-12-22(2,3)21(29)27-19-15-7-14-8-16(19)11-23(9-14,10-15)20(25)28/h4-6,14-16,19,26H,7-12H2,1-3H3,(H2,25,28)(H,27,29)
InChIKeyYKOJLXWTWXTCSU-UHFFFAOYSA-N
XLogP2.75
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide (CID 118035002) is 4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)NCC(C)(C)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is YKOJLXWTWXTCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O4S/c1-13-17(24)5-4-6-18(13)32(30,31)26-12-22(2,3)21(29)27-19-15-7-14-8-16(19)11-23(9-14,10-15)20(25)28/h4-6,14-16,19,26H,7-12H2,1-3H3,(H2,25,28)(H,27,29).
What are the key properties of 4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide?
4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 482.05 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 118035002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).