3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea

C26H35ClFN5O3S — CID 11519652

IUPAC3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea
SMILESCNS(=O)(=O)c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C26H35ClFN5O3S/c1-29-37(35,36)23-8-5-19-4-7-22(16-20(19)17-23)33(11-3-10-32-14-12-31(2)13-15-32)26(34)30-21-6-9-25(28)24(27)18-21/h5-6,8-9,17-18,22,29H,3-4,7,10-16H2,1-2H3,(H,30,34)
InChIKeyVXQKYBXFTGJBGX-UHFFFAOYSA-N
MW552.12 g/mol
LogP3.42
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea

3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea (PubChem CID 11519652) has the molecular formula C26H35ClFN5O3S and a molecular weight of 552.12 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea
PubChem CID11519652
Molecular FormulaC26H35ClFN5O3S
Molecular Weight552.12 g/mol
Exact Mass551.21
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea
SMILESCNS(=O)(=O)c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C26H35ClFN5O3S/c1-29-37(35,36)23-8-5-19-4-7-22(16-20(19)17-23)33(11-3-10-32-14-12-31(2)13-15-32)26(34)30-21-6-9-25(28)24(27)18-21/h5-6,8-9,17-18,22,29H,3-4,7,10-16H2,1-2H3,(H,30,34)
InChIKeyVXQKYBXFTGJBGX-UHFFFAOYSA-N
XLogP3.42
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.12
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 11612847
carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate
CID 91265409
N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide
CID 91462007
3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 10238814
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(1-hydroxypropylamino)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 142251235
3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 59681414
N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide
CID 59681180
5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61442800
N-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)piperidine-4-carboxamide
CID 111148135
3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea
CID 59681067
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106223
N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide
CID 124755083

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea (CID 11519652) is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea is CNS(=O)(=O)c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
The InChIKey is VXQKYBXFTGJBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClFN5O3S/c1-29-37(35,36)23-8-5-19-4-7-22(16-20(19)17-23)33(11-3-10-32-14-12-31(2)13-15-32)26(34)30-21-6-9-25(28)24(27)18-21/h5-6,8-9,17-18,22,29H,3-4,7,10-16H2,1-2H3,(H,30,34).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea has a molecular weight of 552.12 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea is sourced from PubChem (CID 11519652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).