ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate

C34H41ClN4O5S — CID 139986517

IUPACethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(CC3CCN(CCCN(C(=O)Nc4ccc(Cl)cc4)c4ccccc4)CC3)cc2)C1
InChIInChI=1S/C34H41ClN4O5S/c1-2-44-33(40)28-24-38(25-28)45(42,43)32-15-9-26(10-16-32)23-27-17-21-37(22-18-27)19-6-20-39(31-7-4-3-5-8-31)34(41)36-30-13-11-29(35)12-14-30/h3-5,7-16,27-28H,2,6,17-25H2,1H3,(H,36,41)
InChIKeyMVBRRHUSWGINQW-UHFFFAOYSA-N
MW653.25 g/mol
LogP5.91
Rot. Bonds12

About ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate

ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate (PubChem CID 139986517) has the molecular formula C34H41ClN4O5S and a molecular weight of 653.25 g/mol. Its IUPAC name is ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate
PubChem CID139986517
Molecular FormulaC34H41ClN4O5S
Molecular Weight653.25 g/mol
Exact Mass652.25
IUPAC Nameethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(CC3CCN(CCCN(C(=O)Nc4ccc(Cl)cc4)c4ccccc4)CC3)cc2)C1
InChIInChI=1S/C34H41ClN4O5S/c1-2-44-33(40)28-24-38(25-28)45(42,43)32-15-9-26(10-16-32)23-27-17-21-37(22-18-27)19-6-20-39(31-7-4-3-5-8-31)34(41)36-30-13-11-29(35)12-14-30/h3-5,7-16,27-28H,2,6,17-25H2,1H3,(H,36,41)
InChIKeyMVBRRHUSWGINQW-UHFFFAOYSA-N
XLogP5.91
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.25
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate with MolForge

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Related Compounds

ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate
CID 139986525
1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 139986504
3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
CID 139986549
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea
CID 3008344
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride
CID 22676695
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonyl-N-phenylpiperidine-3-carboxamide
CID 3013680
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676663
ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 100799616
1-(4-chlorophenyl)sulfonyl-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 17473186
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 18538908
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylpiperidine-3-carboxamide
CID 3013679
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate (CID 139986517) is ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccc(CC3CCN(CCCN(C(=O)Nc4ccc(Cl)cc4)c4ccccc4)CC3)cc2)C1.
What is the InChIKey of ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate?
The InChIKey is MVBRRHUSWGINQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O5S/c1-2-44-33(40)28-24-38(25-28)45(42,43)32-15-9-26(10-16-32)23-27-17-21-37(22-18-27)19-6-20-39(31-7-4-3-5-8-31)34(41)36-30-13-11-29(35)12-14-30/h3-5,7-16,27-28H,2,6,17-25H2,1H3,(H,36,41).
What are the key properties of ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate?
ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate has a molecular weight of 653.25 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate is sourced from PubChem (CID 139986517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).