1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea

C22H29N3O5S — CID 55911015

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC
InChIInChI=1S/C22H29N3O5S/c1-29-20-8-6-7-18(21(20)30-2)16-24-22(26)23-15-17-9-11-19(12-10-17)31(27,28)25-13-4-3-5-14-25/h6-12H,3-5,13-16H2,1-2H3,(H2,23,24,26)
InChIKeyVGXOECQKZDNMHZ-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.88
Rot. Bonds8

About 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea

1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea (PubChem CID 55911015) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
PubChem CID55911015
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC
InChIInChI=1S/C22H29N3O5S/c1-29-20-8-6-7-18(21(20)30-2)16-24-22(26)23-15-17-9-11-19(12-10-17)31(27,28)25-13-4-3-5-14-25/h6-12H,3-5,13-16H2,1-2H3,(H2,23,24,26)
InChIKeyVGXOECQKZDNMHZ-UHFFFAOYSA-N
XLogP2.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 22552995
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55909982
2-(4-hydroxyphenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 78806095
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111340906
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide
CID 51556740
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
CID 17248888
N-[(3-bromophenyl)methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55595326
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 119281357
N-(2-methoxyethyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9399959
1-(3-acetylphenyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 171536164

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea (CID 55911015) is 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea is COc1cccc(CNC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The InChIKey is VGXOECQKZDNMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-29-20-8-6-7-18(21(20)30-2)16-24-22(26)23-15-17-9-11-19(12-10-17)31(27,28)25-13-4-3-5-14-25/h6-12H,3-5,13-16H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea has a molecular weight of 447.56 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 55911015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).