N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

C32H44Cl2N4O4S — CID 3013698

IUPACN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(N4CCOCC4)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H44Cl2N4O4S/c1-43(40,41)37-17-11-27(12-18-37)32(39)38(29-7-8-30(33)31(34)24-29)14-2-13-35-15-9-26(10-16-35)23-25-3-5-28(6-4-25)36-19-21-42-22-20-36/h3-8,24,26-27H,2,9-23H2,1H3
InChIKeyUXJPFVCKHGRRKN-UHFFFAOYSA-N
MW651.70 g/mol
LogP5.18
Rot. Bonds10

About N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 3013698) has the molecular formula C32H44Cl2N4O4S and a molecular weight of 651.70 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID3013698
Molecular FormulaC32H44Cl2N4O4S
Molecular Weight651.70 g/mol
Exact Mass650.25
IUPAC NameN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(N4CCOCC4)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H44Cl2N4O4S/c1-43(40,41)37-17-11-27(12-18-37)32(39)38(29-7-8-30(33)31(34)24-29)14-2-13-35-15-9-26(10-16-35)23-25-3-5-28(6-4-25)36-19-21-42-22-20-36/h3-8,24,26-27H,2,9-23H2,1H3
InChIKeyUXJPFVCKHGRRKN-UHFFFAOYSA-N
XLogP5.18
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 3013698) is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(N4CCOCC4)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is UXJPFVCKHGRRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44Cl2N4O4S/c1-43(40,41)37-17-11-27(12-18-37)32(39)38(29-7-8-30(33)31(34)24-29)14-2-13-35-15-9-26(10-16-35)23-25-3-5-28(6-4-25)36-19-21-42-22-20-36/h3-8,24,26-27H,2,9-23H2,1H3.
What are the key properties of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 651.70 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 3013698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).