3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea

C19H33N3O4S — CID 7689358

IUPAC3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)S(C)(=O)=O
InChIInChI=1S/C19H33N3O4S/c1-4-5-6-22(27(3,25)26)18(24)21-17(23)20-13(2)19-10-14-7-15(11-19)9-16(8-14)12-19/h13-16H,4-12H2,1-3H3,(H2,20,21,23,24)/t13-,14?,15?,16?,19?/m0/s1
InChIKeyOPUYFDNFSHCVJP-IWUURBKTSA-N
MW399.56 g/mol
LogP3.07
Rot. Bonds6

About 3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea

3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea (PubChem CID 7689358) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea.

Molecular Properties

Compound Name3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea
PubChem CID7689358
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Name3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)S(C)(=O)=O
InChIInChI=1S/C19H33N3O4S/c1-4-5-6-22(27(3,25)26)18(24)21-17(23)20-13(2)19-10-14-7-15(11-19)9-16(8-14)12-19/h13-16H,4-12H2,1-3H3,(H2,20,21,23,24)/t13-,14?,15?,16?,19?/m0/s1
InChIKeyOPUYFDNFSHCVJP-IWUURBKTSA-N
XLogP3.07
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea?
The IUPAC name of 3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea (CID 7689358) is 3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea.
What is the SMILES notation for 3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea?
The canonical SMILES for 3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea is CCCCN(C(=O)NC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)S(C)(=O)=O.
What is the InChIKey of 3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea?
The InChIKey is OPUYFDNFSHCVJP-IWUURBKTSA-N. The full InChI is InChI=1S/C19H33N3O4S/c1-4-5-6-22(27(3,25)26)18(24)21-17(23)20-13(2)19-10-14-7-15(11-19)9-16(8-14)12-19/h13-16H,4-12H2,1-3H3,(H2,20,21,23,24)/t13-,14?,15?,16?,19?/m0/s1.
What are the key properties of 3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea?
3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea has a molecular weight of 399.56 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea is sourced from PubChem (CID 7689358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).