1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C23H24ClN5O4S — CID 56929341

IUPAC1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIInChI=1S/C23H24ClN5O4S/c24-21-14-19(5-8-22(21)29-10-12-33-13-11-29)28-34(31,32)20-6-3-18(4-7-20)27-23(30)26-16-17-2-1-9-25-15-17/h1-9,14-15,28H,10-13,16H2,(H2,26,27,30)
InChIKeyBRNDSYZJISSWGM-UHFFFAOYSA-N
MW502.00 g/mol
LogP3.69
Rot. Bonds7

About 1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 56929341) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID56929341
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC Name1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIInChI=1S/C23H24ClN5O4S/c24-21-14-19(5-8-22(21)29-10-12-33-13-11-29)28-34(31,32)20-6-3-18(4-7-20)27-23(30)26-16-17-2-1-9-25-15-17/h1-9,14-15,28H,10-13,16H2,(H2,26,27,30)
InChIKeyBRNDSYZJISSWGM-UHFFFAOYSA-N
XLogP3.69
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-chloro-4-morpholin-4-ylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165037922
1-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928237
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610775
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610132
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 121316859
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 56929341) is 1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is BRNDSYZJISSWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c24-21-14-19(5-8-22(21)29-10-12-33-13-11-29)28-34(31,32)20-6-3-18(4-7-20)27-23(30)26-16-17-2-1-9-25-15-17/h1-9,14-15,28H,10-13,16H2,(H2,26,27,30).
What are the key properties of 1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 502.00 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 56929341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).