1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea

C21H22N2O4S2 — CID 86882315

IUPAC1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
SMILESCc1ccc(C(C)NC(=O)Nc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)s1
InChIInChI=1S/C21H22N2O4S2/c1-14-4-13-20(28-14)15(2)22-21(24)23-16-5-7-17(8-6-16)27-18-9-11-19(12-10-18)29(3,25)26/h4-13,15H,1-3H3,(H2,22,23,24)
InChIKeyFDXUMNFLSJFINV-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.14
Rot. Bonds6

About 1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea

1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea (PubChem CID 86882315) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
PubChem CID86882315
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
SMILESCc1ccc(C(C)NC(=O)Nc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)s1
InChIInChI=1S/C21H22N2O4S2/c1-14-4-13-20(28-14)15(2)22-21(24)23-16-5-7-17(8-6-16)27-18-9-11-19(12-10-18)29(3,25)26/h4-13,15H,1-3H3,(H2,22,23,24)
InChIKeyFDXUMNFLSJFINV-UHFFFAOYSA-N
XLogP5.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 61475916
1-(4-methylphenyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 27734788
1-methyl-3-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenyl]urea
CID 43744393
1-[(2S)-1-methoxypropan-2-yl]-3-(4-methylsulfonylphenyl)urea
CID 94820739
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61475897
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
4-ethylsulfonyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 51098539
1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 78874719
2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 61475694
methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate
CID 43676831

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The IUPAC name of 1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea (CID 86882315) is 1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea.
What is the SMILES notation for 1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The canonical SMILES for 1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea is Cc1ccc(C(C)NC(=O)Nc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)s1.
What is the InChIKey of 1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The InChIKey is FDXUMNFLSJFINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-14-4-13-20(28-14)15(2)22-21(24)23-16-5-7-17(8-6-16)27-18-9-11-19(12-10-18)29(3,25)26/h4-13,15H,1-3H3,(H2,22,23,24).
What are the key properties of 1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea has a molecular weight of 430.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea is sourced from PubChem (CID 86882315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).