1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea

C21H25N3O4S — CID 97341772

IUPAC1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea
SMILESCC1(C)[C@H](NC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C21H25N3O4S/c1-21(2)18(17-11-12-28-19(17)21)23-20(25)22-15-9-6-10-16(13-15)29(26,27)24-14-7-4-3-5-8-14/h3-10,13,17-19,24H,11-12H2,1-2H3,(H2,22,23,25)/t17-,18+,19-/m0/s1
InChIKeyAQOZCTAHLRLDQE-OTWHNJEPSA-N
MW415.52 g/mol
LogP3.42
Rot. Bonds5

About 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea

1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea (PubChem CID 97341772) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea
PubChem CID97341772
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea
SMILESCC1(C)[C@H](NC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C21H25N3O4S/c1-21(2)18(17-11-12-28-19(17)21)23-20(25)22-15-9-6-10-16(13-15)29(26,27)24-14-7-4-3-5-8-14/h3-10,13,17-19,24H,11-12H2,1-2H3,(H2,22,23,25)/t17-,18+,19-/m0/s1
InChIKeyAQOZCTAHLRLDQE-OTWHNJEPSA-N
XLogP3.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-phenylcyclopropyl)urea
CID 97216512
3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 124682594
methyl N-[3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]phenyl]carbamate
CID 64865467
1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea
CID 96508407
6-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119185912
1-cyclohexyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075987
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97220226
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea
CID 100893866
1-amino-N-[3-(phenylsulfamoyl)phenyl]cyclopentane-1-carboxamide
CID 119283953
1-[3-[(3-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622073
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994
N-[3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-fluorophenyl]acetamide
CID 64863306

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea?
The IUPAC name of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea (CID 97341772) is 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea is CC1(C)[C@H](NC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)[C@@H]2CCO[C@@H]21.
What is the InChIKey of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea?
The InChIKey is AQOZCTAHLRLDQE-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-21(2)18(17-11-12-28-19(17)21)23-20(25)22-15-9-6-10-16(13-15)29(26,27)24-14-7-4-3-5-8-14/h3-10,13,17-19,24H,11-12H2,1-2H3,(H2,22,23,25)/t17-,18+,19-/m0/s1.
What are the key properties of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea?
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea has a molecular weight of 415.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea is sourced from PubChem (CID 97341772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).