1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea

C22H33N3O3S — CID 3599813

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C22H33N3O3S/c1-19-10-20(2)12-21(3,11-19)15-22(13-19,14-20)24-18(26)23-16-7-6-8-17(9-16)29(27,28)25(4)5/h6-9H,10-15H2,1-5H3,(H2,23,24,26)
InChIKeyYGUOZHZZPLBIHR-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.20
Rot. Bonds4

About 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea

1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea (PubChem CID 3599813) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea
PubChem CID3599813
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C22H33N3O3S/c1-19-10-20(2)12-21(3,11-19)15-22(13-19,14-20)24-18(26)23-16-7-6-8-17(9-16)29(27,28)25(4)5/h6-9H,10-15H2,1-5H3,(H2,23,24,26)
InChIKeyYGUOZHZZPLBIHR-UHFFFAOYSA-N
XLogP4.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)urea
CID 122150681
N-[3-(dimethylsulfamoyl)phenyl]-3-methylpiperidine-3-carboxamide
CID 119943618
trans-(1S,2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 9093768
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)phenyl]urea
CID 52502640
5-chloro-N-[3-(dimethylsulfamoyl)phenyl]pentanamide
CID 43346819
2-(2,6-dichlorophenyl)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 51157673
N-[3-(dimethylsulfamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672920
N-[3-(dimethylsulfamoyl)phenyl]-4-methylsulfonylbenzamide
CID 9093665
(2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid
CID 100651705
2-(azepan-1-ium-1-yl)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 8895996
3-[3-(dimethylsulfamoyl)phenyl]-1,1-bis(prop-2-enyl)thiourea
CID 8624470
(E)-3-(2,6-dichlorophenyl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 8961643

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea (CID 3599813) is 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea is CN(C)S(=O)(=O)c1cccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea?
The InChIKey is YGUOZHZZPLBIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-19-10-20(2)12-21(3,11-19)15-22(13-19,14-20)24-18(26)23-16-7-6-8-17(9-16)29(27,28)25(4)5/h6-9H,10-15H2,1-5H3,(H2,23,24,26).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea?
1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea has a molecular weight of 419.59 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea is sourced from PubChem (CID 3599813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).