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

C32H44Cl2N4O6S2 — CID 3013707

IUPACN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H44Cl2N4O6S2/c1-45(40,41)36-17-11-27(12-18-36)32(39)38(28-5-8-30(33)31(34)24-28)14-2-13-35-15-9-26(10-16-35)23-25-3-6-29(7-4-25)46(42,43)37-19-21-44-22-20-37/h3-8,24,26-27H,2,9-23H2,1H3
InChIKeySWYRBPRKVRFFDK-UHFFFAOYSA-N
MW715.77 g/mol
LogP4.36
Rot. Bonds11

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

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 3013707) has the molecular formula C32H44Cl2N4O6S2 and a molecular weight of 715.77 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID3013707
Molecular FormulaC32H44Cl2N4O6S2
Molecular Weight715.77 g/mol
Exact Mass714.21
IUPAC NameN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H44Cl2N4O6S2/c1-45(40,41)36-17-11-27(12-18-36)32(39)38(28-5-8-30(33)31(34)24-28)14-2-13-35-15-9-26(10-16-35)23-25-3-6-29(7-4-25)46(42,43)37-19-21-44-22-20-37/h3-8,24,26-27H,2,9-23H2,1H3
InChIKeySWYRBPRKVRFFDK-UHFFFAOYSA-N
XLogP4.36
TPSA107.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.77
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 3013707) is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)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-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(S(=O)(=O)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-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is SWYRBPRKVRFFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44Cl2N4O6S2/c1-45(40,41)36-17-11-27(12-18-36)32(39)38(28-5-8-30(33)31(34)24-28)14-2-13-35-15-9-26(10-16-35)23-25-3-6-29(7-4-25)46(42,43)37-19-21-44-22-20-37/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-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 715.77 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 3013707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).