1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea

C21H19ClN2O4S — CID 58506433

IUPAC1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(S(=O)(=O)Cc3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C21H19ClN2O4S/c1-28-19-7-3-6-18(13-19)24-21(25)23-17-8-10-20(11-9-17)29(26,27)14-15-4-2-5-16(22)12-15/h2-13H,14H2,1H3,(H2,23,24,25)
InChIKeyMVBCKFHENWFCRX-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.97
Rot. Bonds6

About 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea

1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 58506433) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea
PubChem CID58506433
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(S(=O)(=O)Cc3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C21H19ClN2O4S/c1-28-19-7-3-6-18(13-19)24-21(25)23-17-8-10-20(11-9-17)29(26,27)14-15-4-2-5-16(22)12-15/h2-13H,14H2,1H3,(H2,23,24,25)
InChIKeyMVBCKFHENWFCRX-UHFFFAOYSA-N
XLogP4.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149068915
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
CID 108869978
N-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]acetamide
CID 6467465
2-(3-chlorophenyl)-N-(4-ethylsulfonylphenyl)acetamide
CID 110778659
1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 157293862
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
1-(2-bromo-4-chlorophenyl)-3-(3-methoxyphenyl)urea
CID 81003505
2-[(4-acetamidophenyl)sulfonylamino]-N-(3-methoxyphenyl)acetamide
CID 112998688
(2S)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-(3-methoxyphenoxy)propanamide
CID 94012774

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea (CID 58506433) is 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc(S(=O)(=O)Cc3cccc(Cl)c3)cc2)c1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is MVBCKFHENWFCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-28-19-7-3-6-18(13-19)24-21(25)23-17-8-10-20(11-9-17)29(26,27)14-15-4-2-5-16(22)12-15/h2-13H,14H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea?
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 430.91 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 58506433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).