1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea

C29H29Cl3N4O5S — CID 167885350

IUPAC1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea
SMILESO=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H29Cl3N4O5S/c30-20-4-6-23(7-5-20)36-18-19(12-28(36)37)17-33-29(38)34-26-16-25(42(39,40)35-10-2-1-3-11-35)8-9-27(26)41-24-14-21(31)13-22(32)15-24/h4-9,13-16,19H,1-3,10-12,17-18H2,(H2,33,34,38)
InChIKeyBIWWANYWKNXIFI-UHFFFAOYSA-N
MW652.00 g/mol
LogP6.79
Rot. Bonds8

About 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea

1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea (PubChem CID 167885350) has the molecular formula C29H29Cl3N4O5S and a molecular weight of 652.00 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea
PubChem CID167885350
Molecular FormulaC29H29Cl3N4O5S
Molecular Weight652.00 g/mol
Exact Mass650.09
IUPAC Name1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea
SMILESO=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H29Cl3N4O5S/c30-20-4-6-23(7-5-20)36-18-19(12-28(36)37)17-33-29(38)34-26-16-25(42(39,40)35-10-2-1-3-11-35)8-9-27(26)41-24-14-21(31)13-22(32)15-24/h4-9,13-16,19H,1-3,10-12,17-18H2,(H2,33,34,38)
InChIKeyBIWWANYWKNXIFI-UHFFFAOYSA-N
XLogP6.79
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.00
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]propanamide
CID 4831895
1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
CID 40913293
N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16919059
1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea
CID 16920167
1-(4-chlorophenyl)-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913146
N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 26562647
ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896854
N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 166345773
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
1-(3-chlorophenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46585961
2,4-dichloro-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26265842
1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920051

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea?
The IUPAC name of 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea (CID 167885350) is 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea is O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea?
The InChIKey is BIWWANYWKNXIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl3N4O5S/c30-20-4-6-23(7-5-20)36-18-19(12-28(36)37)17-33-29(38)34-26-16-25(42(39,40)35-10-2-1-3-11-35)8-9-27(26)41-24-14-21(31)13-22(32)15-24/h4-9,13-16,19H,1-3,10-12,17-18H2,(H2,33,34,38).
What are the key properties of 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea?
1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea has a molecular weight of 652.00 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea is sourced from PubChem (CID 167885350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).