1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea

C20H25N3O3S — CID 27521233

IUPAC1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1
InChIInChI=1S/C20H25N3O3S/c1-15-7-3-4-9-19(15)22-20(24)21-17-10-12-18(13-11-17)27(25,26)23-14-6-5-8-16(23)2/h3-4,7,9-13,16H,5-6,8,14H2,1-2H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyRURVYKMKOYRLMJ-INIZCTEOSA-N
MW387.51 g/mol
LogP4.20
Rot. Bonds4

About 1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea

1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea (PubChem CID 27521233) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea
PubChem CID27521233
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1
InChIInChI=1S/C20H25N3O3S/c1-15-7-3-4-9-19(15)22-20(24)21-17-10-12-18(13-11-17)27(25,26)23-14-6-5-8-16(23)2/h3-4,7,9-13,16H,5-6,8,14H2,1-2H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyRURVYKMKOYRLMJ-INIZCTEOSA-N
XLogP4.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylphenyl)methyl]-4-(2-methylpiperidin-1-yl)sulfonylaniline
CID 110827326
1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27522605
1-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-2-carboxamide
CID 50762317
6-chloro-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 164997311
3-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 2926058
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440
N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pentanamide
CID 17217685
1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea
CID 27519312
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(2-methylphenyl)benzamide
CID 109061511
N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]thiadiazole-4-carboxamide
CID 26819578
N-(2-methoxyphenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 999491
4-(2-methylpiperidin-1-yl)sulfonyl-N-(2-phenylphenyl)benzamide
CID 112789629

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea (CID 27521233) is 1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea is Cc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea?
The InChIKey is RURVYKMKOYRLMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-15-7-3-4-9-19(15)22-20(24)21-17-10-12-18(13-11-17)27(25,26)23-14-6-5-8-16(23)2/h3-4,7,9-13,16H,5-6,8,14H2,1-2H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea?
1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea has a molecular weight of 387.51 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-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea is sourced from PubChem (CID 27521233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).