N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C19H21Cl2N3O4S2 — CID 46616234

IUPACN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C19H21Cl2N3O4S2/c1-23(12-17(25)22-14-6-7-15(20)16(21)10-14)19(26)13-4-2-8-24(11-13)30(27,28)18-5-3-9-29-18/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3,(H,22,25)
InChIKeyCZHGNNBRLCINGB-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.55
Rot. Bonds6

About N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 46616234) has the molecular formula C19H21Cl2N3O4S2 and a molecular weight of 490.43 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID46616234
Molecular FormulaC19H21Cl2N3O4S2
Molecular Weight490.43 g/mol
Exact Mass489.04
IUPAC NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C19H21Cl2N3O4S2/c1-23(12-17(25)22-14-6-7-15(20)16(21)10-14)19(26)13-4-2-8-24(11-13)30(27,28)18-5-3-9-29-18/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3,(H,22,25)
InChIKeyCZHGNNBRLCINGB-UHFFFAOYSA-N
XLogP3.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-methyl-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 41188413
(3R)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 39947737
(3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92642718
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42904904
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
N-[(3-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 18113933
N-butan-2-yl-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 134006152
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55414873
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
(3S)-N-(3,4-difluorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012522
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
N-(2,4-dichlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55412213

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 46616234) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is CZHGNNBRLCINGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4S2/c1-23(12-17(25)22-14-6-7-15(20)16(21)10-14)19(26)13-4-2-8-24(11-13)30(27,28)18-5-3-9-29-18/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3,(H,22,25).
What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 490.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 46616234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).