3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride

C32H40Cl2N4O4S — CID 22676718

IUPAC3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride
SMILESCl.O=C(Nc1ccc(Cl)cc1)N(CCCN1CCC(Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccccc1
InChIInChI=1S/C32H39ClN4O4S.ClH/c33-28-9-11-29(12-10-28)34-32(38)37(30-5-2-1-3-6-30)18-4-17-35-19-15-27(16-20-35)25-26-7-13-31(14-8-26)42(39,40)36-21-23-41-24-22-36;/h1-3,5-14,27H,4,15-25H2,(H,34,38);1H
InChIKeyHVRFAWJVAYAWMK-UHFFFAOYSA-N
MW647.67 g/mol
LogP6.17
Rot. Bonds10

About 3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride

3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride (PubChem CID 22676718) has the molecular formula C32H40Cl2N4O4S and a molecular weight of 647.67 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride
PubChem CID22676718
Molecular FormulaC32H40Cl2N4O4S
Molecular Weight647.67 g/mol
Exact Mass646.21
IUPAC Name3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride
SMILESCl.O=C(Nc1ccc(Cl)cc1)N(CCCN1CCC(Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccccc1
InChIInChI=1S/C32H39ClN4O4S.ClH/c33-28-9-11-29(12-10-28)34-32(38)37(30-5-2-1-3-6-30)18-4-17-35-19-15-27(16-20-35)25-26-7-13-31(14-8-26)42(39,40)36-21-23-41-24-22-36;/h1-3,5-14,27H,4,15-25H2,(H,34,38);1H
InChIKeyHVRFAWJVAYAWMK-UHFFFAOYSA-N
XLogP6.17
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.67
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]propyl]-1-phenyl-urea
CID 3008346
Urea, N'-(4-chlorophenyl)-N-(3-(4-((4-(4-morpholinylsulfonyl)phenyl)methyl)-1-piperidinyl)propyl)-N-phenyl-
CID 3008347
N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide
CID 143561513
1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 9917613
3-(4-Chlorophenyl)-1-[3-[4-[[4-(2-hydroxyethylsulfamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
CID 10371093
3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
CID 18539240
3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline
CID 18539241
N-(3-chlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;hydrochloride
CID 18539252
3-(4-Chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride
CID 22676691
3-(4-Chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
CID 58567193
4-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
CID 59292284
3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
CID 59292416

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride (CID 22676718) is 3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride is Cl.O=C(Nc1ccc(Cl)cc1)N(CCCN1CCC(Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride?
The InChIKey is HVRFAWJVAYAWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O4S.ClH/c33-28-9-11-29(12-10-28)34-32(38)37(30-5-2-1-3-6-30)18-4-17-35-19-15-27(16-20-35)25-26-7-13-31(14-8-26)42(39,40)36-21-23-41-24-22-36;/h1-3,5-14,27H,4,15-25H2,(H,34,38);1H.
What are the key properties of 3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride?
3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride has a molecular weight of 647.67 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride is sourced from PubChem (CID 22676718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).