N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide

C31H33Cl2N3O5S — CID 166345773

IUPACN-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESCc1ccccc1C1CC(C)N(C(=O)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Oc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C31H33Cl2N3O5S/c1-20-8-4-5-9-27(20)22-14-21(2)36(19-22)31(38)30(37)34-28-18-26(42(39,40)35-12-6-3-7-13-35)10-11-29(28)41-25-16-23(32)15-24(33)17-25/h4-5,8-11,15-18,21-22H,3,6-7,12-14,19H2,1-2H3,(H,34,37)
InChIKeyIPSMWMADFJVTBG-UHFFFAOYSA-N
MW630.59 g/mol
LogP6.61
Rot. Bonds6

About N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide

N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide (PubChem CID 166345773) has the molecular formula C31H33Cl2N3O5S and a molecular weight of 630.59 g/mol. Its IUPAC name is N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
PubChem CID166345773
Molecular FormulaC31H33Cl2N3O5S
Molecular Weight630.59 g/mol
Exact Mass629.15
IUPAC NameN-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESCc1ccccc1C1CC(C)N(C(=O)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Oc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C31H33Cl2N3O5S/c1-20-8-4-5-9-27(20)22-14-21(2)36(19-22)31(38)30(37)34-28-18-26(42(39,40)35-12-6-3-7-13-35)10-11-29(28)41-25-16-23(32)15-24(33)17-25/h4-5,8-11,15-18,21-22H,3,6-7,12-14,19H2,1-2H3,(H,34,37)
InChIKeyIPSMWMADFJVTBG-UHFFFAOYSA-N
XLogP6.61
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.59
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]propanamide
CID 4831895
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide
CID 55840123
1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]urea
CID 167885350
2-methyl-N-(2-phenoxy-5-piperidin-1-ylsulfonylphenyl)butanamide
CID 46511334
trans-(1R,2R)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-2-methylcyclopropane-1-carboxamide
CID 8892125
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(5-chloro-2-phenoxyphenyl)piperidine-4-carboxamide
CID 126371819
cis-(1S,2R)-2-methyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 26265477
2-fluoro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4799979
(2S)-2-(3-chlorophenoxy)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 26065788
3-ethyl-5-methyl-N-(2-phenoxy-5-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
CID 55364062
N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide (CID 166345773) is N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide is Cc1ccccc1C1CC(C)N(C(=O)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Oc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The InChIKey is IPSMWMADFJVTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O5S/c1-20-8-4-5-9-27(20)22-14-21(2)36(19-22)31(38)30(37)34-28-18-26(42(39,40)35-12-6-3-7-13-35)10-11-29(28)41-25-16-23(32)15-24(33)17-25/h4-5,8-11,15-18,21-22H,3,6-7,12-14,19H2,1-2H3,(H,34,37).
What are the key properties of N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide has a molecular weight of 630.59 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]-2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 166345773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).