N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

C30H41Cl2N3O5S2 — CID 3013702

IUPACN-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C30H41Cl2N3O5S2/c1-3-42(39,40)27-8-5-23(6-9-27)21-24-11-17-33(18-12-24)15-4-16-35(26-7-10-28(31)29(32)22-26)30(36)25-13-19-34(20-14-25)41(2,37)38/h5-10,22,24-25H,3-4,11-21H2,1-2H3
InChIKeyZFCJBUBXRDKFDS-UHFFFAOYSA-N
MW658.71 g/mol
LogP5.14
Rot. Bonds11

About N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 3013702) has the molecular formula C30H41Cl2N3O5S2 and a molecular weight of 658.71 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID3013702
Molecular FormulaC30H41Cl2N3O5S2
Molecular Weight658.71 g/mol
Exact Mass657.19
IUPAC NameN-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C30H41Cl2N3O5S2/c1-3-42(39,40)27-8-5-23(6-9-27)21-24-11-17-33(18-12-24)15-4-16-35(26-7-10-28(31)29(32)22-26)30(36)25-13-19-34(20-14-25)41(2,37)38/h5-10,22,24-25H,3-4,11-21H2,1-2H3
InChIKeyZFCJBUBXRDKFDS-UHFFFAOYSA-N
XLogP5.14
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide
CID 3013701
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 3013689
N-[3-[4-[(4-cyanophenyl)methyl]-1-piperidyl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonyl-piperidine-4-carboxamide
CID 5275759
1-acetyl-N-(3,4-dichlorophenyl)-N-(3-{4-[(4-fluorophenyl)sulfanyl]piperidin-1-yl}propyl)piperidine-4-carboxamide
CID 11505350
1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinyl-1-piperidyl]propyl]piperidine-4-carboxamide
CID 11577846
1-acetyl-N-(3,4-dichlorophenyl)-N-(3-{4-[(4-fluorophenyl)sulfonyl]piperidin-1-yl}propyl)piperidine-4-carboxamide
CID 11585418
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)sulfonylamino]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 11585625
1-acetyl-N-(3-chloro-4-methyl-phenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide
CID 51038252
[4-(3-Chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 4796055
1-[4-(4-Chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4280734
1-acetyl-N-[3-(4-benzyl-1-piperidyl)propyl]-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 3013683
4-Piperidinecarboxamide, N-(3,4-dichlorophenyl)-1-(methylsulfonyl)-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1-piperidinyl]propyl]-
CID 3013693

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 3013702) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is CCS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is ZFCJBUBXRDKFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41Cl2N3O5S2/c1-3-42(39,40)27-8-5-23(6-9-27)21-24-11-17-33(18-12-24)15-4-16-35(26-7-10-28(31)29(32)22-26)30(36)25-13-19-34(20-14-25)41(2,37)38/h5-10,22,24-25H,3-4,11-21H2,1-2H3.
What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 658.71 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3013702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).