1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea

C21H25N3O4S — CID 644582

IUPAC1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
SMILESCOc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)Nc2ccccc2)C3)cc1
InChIInChI=1S/C21H25N3O4S/c1-28-19-9-11-20(12-10-19)29(26,27)24-17-7-8-18(24)14-16(13-17)23-21(25)22-15-5-3-2-4-6-15/h2-6,9-12,16-18H,7-8,13-14H2,1H3,(H2,22,23,25)
InChIKeyHNCJVOLNHOOHFU-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.20
Rot. Bonds5

About 1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea

1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea (PubChem CID 644582) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
PubChem CID644582
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
SMILESCOc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)Nc2ccccc2)C3)cc1
InChIInChI=1S/C21H25N3O4S/c1-28-19-9-11-20(12-10-19)29(26,27)24-17-7-8-18(24)14-16(13-17)23-21(25)22-15-5-3-2-4-6-15/h2-6,9-12,16-18H,7-8,13-14H2,1H3,(H2,22,23,25)
InChIKeyHNCJVOLNHOOHFU-UHFFFAOYSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 1461544
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
1-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methoxyphenyl)urea
CID 1460691
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566
3-[(4-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043293
1-phenyl-3-[(1S,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461693
1-(4-methoxyphenyl)sulfonyl-4-phenoxy-N-phenylpyrrolidine-2-carboxamide
CID 169284552
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 50937937
1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
CID 1461622
1-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-3-phenylurea
CID 146120286

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The IUPAC name of 1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea (CID 644582) is 1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea is COc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)Nc2ccccc2)C3)cc1.
What is the InChIKey of 1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The InChIKey is HNCJVOLNHOOHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-28-19-9-11-20(12-10-19)29(26,27)24-17-7-8-18(24)14-16(13-17)23-21(25)22-15-5-3-2-4-6-15/h2-6,9-12,16-18H,7-8,13-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea has a molecular weight of 415.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea is sourced from PubChem (CID 644582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).