N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide

C12H16Cl2N4O4S — CID 141277841

IUPACN-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC2CCN(S(=O)(=O)C(N)=O)CC2)c(Cl)c1Cl
InChIInChI=1S/C12H16Cl2N4O4S/c1-6-8(13)9(14)10(16-6)11(19)17-7-2-4-18(5-3-7)23(21,22)12(15)20/h7,16H,2-5H2,1H3,(H2,15,20)(H,17,19)
InChIKeySOELMBQROISDPW-UHFFFAOYSA-N
MW383.26 g/mol
LogP1.23
Rot. Bonds3

About N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide

N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 141277841) has the molecular formula C12H16Cl2N4O4S and a molecular weight of 383.26 g/mol. Its IUPAC name is N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID141277841
Molecular FormulaC12H16Cl2N4O4S
Molecular Weight383.26 g/mol
Exact Mass382.03
IUPAC NameN-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC2CCN(S(=O)(=O)C(N)=O)CC2)c(Cl)c1Cl
InChIInChI=1S/C12H16Cl2N4O4S/c1-6-8(13)9(14)10(16-6)11(19)17-7-2-4-18(5-3-7)23(21,22)12(15)20/h7,16H,2-5H2,1H3,(H2,15,20)(H,17,19)
InChIKeySOELMBQROISDPW-UHFFFAOYSA-N
XLogP1.23
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-5-methyl-N-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 68582659
3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
CID 68580204
3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid
CID 11315436
N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 68579649
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-oxazole-4-carboxylate
CID 69360773
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate
CID 68579908
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11463807
ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate
CID 141277836
4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxypyridine-2-carboxamide
CID 86608342
3,4-dichloro-5-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 141113998
3,4-dichloro-5-methyl-N-(4-phenylcyclohexyl)-1H-pyrrole-2-carboxamide
CID 141153851
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-(2-methoxyethoxy)pyridine-4-carboxamide
CID 11751757

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide (CID 141277841) is N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NC2CCN(S(=O)(=O)C(N)=O)CC2)c(Cl)c1Cl.
What is the InChIKey of N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is SOELMBQROISDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4O4S/c1-6-8(13)9(14)10(16-6)11(19)17-7-2-4-18(5-3-7)23(21,22)12(15)20/h7,16H,2-5H2,1H3,(H2,15,20)(H,17,19).
What are the key properties of N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 383.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 141277841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).