4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide

C25H35ClN2O4S — CID 157469314

IUPAC4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide
SMILESCC(C)NC(=O)C12CC3CC(C1)C(CC(=O)C(C)(C)NS(=O)(=O)c1ccccc1Cl)C(C3)C2
InChIInChI=1S/C25H35ClN2O4S/c1-15(2)27-23(30)25-12-16-9-17(13-25)19(18(10-16)14-25)11-22(29)24(3,4)28-33(31,32)21-8-6-5-7-20(21)26/h5-8,15-19,28H,9-14H2,1-4H3,(H,27,30)
InChIKeyIIWXAKLTJIFBDK-UHFFFAOYSA-N
MW495.09 g/mol
LogP4.32
Rot. Bonds8

About 4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide

4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide (PubChem CID 157469314) has the molecular formula C25H35ClN2O4S and a molecular weight of 495.09 g/mol. Its IUPAC name is 4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide
PubChem CID157469314
Molecular FormulaC25H35ClN2O4S
Molecular Weight495.09 g/mol
Exact Mass494.20
IUPAC Name4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide
SMILESCC(C)NC(=O)C12CC3CC(C1)C(CC(=O)C(C)(C)NS(=O)(=O)c1ccccc1Cl)C(C3)C2
InChIInChI=1S/C25H35ClN2O4S/c1-15(2)27-23(30)25-12-16-9-17(13-25)19(18(10-16)14-25)11-22(29)24(3,4)28-33(31,32)21-8-6-5-7-20(21)26/h5-8,15-19,28H,9-14H2,1-4H3,(H,27,30)
InChIKeyIIWXAKLTJIFBDK-UHFFFAOYSA-N
XLogP4.32
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.09
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide?
The IUPAC name of 4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide (CID 157469314) is 4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide?
The canonical SMILES for 4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide is CC(C)NC(=O)C12CC3CC(C1)C(CC(=O)C(C)(C)NS(=O)(=O)c1ccccc1Cl)C(C3)C2.
What is the InChIKey of 4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide?
The InChIKey is IIWXAKLTJIFBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O4S/c1-15(2)27-23(30)25-12-16-9-17(13-25)19(18(10-16)14-25)11-22(29)24(3,4)28-33(31,32)21-8-6-5-7-20(21)26/h5-8,15-19,28H,9-14H2,1-4H3,(H,27,30).
What are the key properties of 4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide?
4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide has a molecular weight of 495.09 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide is sourced from PubChem (CID 157469314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).