4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide

C25H36ClN3O4S — CID 71247102

IUPAC4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide
SMILESCCN(CC)C(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)NS(=O)(=O)c1ccccc1Cl)C(C3)C2
InChIInChI=1S/C25H36ClN3O4S/c1-5-29(6-2)23(31)25-13-16-11-17(14-25)21(18(12-16)15-25)27-22(30)24(3,4)28-34(32,33)20-10-8-7-9-19(20)26/h7-10,16-18,21,28H,5-6,11-15H2,1-4H3,(H,27,30)
InChIKeyRQWHBBDTCLAOPG-UHFFFAOYSA-N
MW510.10 g/mol
LogP3.58
Rot. Bonds8

About 4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide

4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide (PubChem CID 71247102) has the molecular formula C25H36ClN3O4S and a molecular weight of 510.10 g/mol. Its IUPAC name is 4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide
PubChem CID71247102
Molecular FormulaC25H36ClN3O4S
Molecular Weight510.10 g/mol
Exact Mass509.21
IUPAC Name4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide
SMILESCCN(CC)C(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)NS(=O)(=O)c1ccccc1Cl)C(C3)C2
InChIInChI=1S/C25H36ClN3O4S/c1-5-29(6-2)23(31)25-13-16-11-17(14-25)21(18(12-16)15-25)27-22(30)24(3,4)28-34(32,33)20-10-8-7-9-19(20)26/h7-10,16-18,21,28H,5-6,11-15H2,1-4H3,(H,27,30)
InChIKeyRQWHBBDTCLAOPG-UHFFFAOYSA-N
XLogP3.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.10
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide?
The IUPAC name of 4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide (CID 71247102) is 4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide is CCN(CC)C(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)NS(=O)(=O)c1ccccc1Cl)C(C3)C2.
What is the InChIKey of 4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide?
The InChIKey is RQWHBBDTCLAOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O4S/c1-5-29(6-2)23(31)25-13-16-11-17(14-25)21(18(12-16)15-25)27-22(30)24(3,4)28-34(32,33)20-10-8-7-9-19(20)26/h7-10,16-18,21,28H,5-6,11-15H2,1-4H3,(H,27,30).
What are the key properties of 4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide?
4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide has a molecular weight of 510.10 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide is sourced from PubChem (CID 71247102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).