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

C22H28ClN3O4S — CID 90294151

IUPAC4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1
InChIInChI=1S/C22H28ClN3O4S/c1-12-16(23)3-2-4-17(12)31(29,30)26-22(5-6-22)20(28)25-18-14-7-13-8-15(18)11-21(9-13,10-14)19(24)27/h2-4,13-15,18,26H,5-11H2,1H3,(H2,24,27)(H,25,28)
InChIKeyXMKLDAOIBDQRAC-UHFFFAOYSA-N
MW466.00 g/mol
LogP2.26
Rot. Bonds6

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

4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide (PubChem CID 90294151) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
PubChem CID90294151
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1
InChIInChI=1S/C22H28ClN3O4S/c1-12-16(23)3-2-4-17(12)31(29,30)26-22(5-6-22)20(28)25-18-14-7-13-8-15(18)11-21(9-13,10-14)19(24)27/h2-4,13-15,18,26H,5-11H2,1H3,(H2,24,27)(H,25,28)
InChIKeyXMKLDAOIBDQRAC-UHFFFAOYSA-N
XLogP2.26
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide (CID 90294151) is 4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)NC1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1.
What is the InChIKey of 4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The InChIKey is XMKLDAOIBDQRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-12-16(23)3-2-4-17(12)31(29,30)26-22(5-6-22)20(28)25-18-14-7-13-8-15(18)11-21(9-13,10-14)19(24)27/h2-4,13-15,18,26H,5-11H2,1H3,(H2,24,27)(H,25,28).
What are the key properties of 4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide has a molecular weight of 466.00 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90294151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).