1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide

C16H22ClN3O5S — CID 667313

IUPAC1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1Cl
InChIInChI=1S/C16H22ClN3O5S/c1-19(10-15(21)20-7-5-11(6-8-20)16(18)22)26(23,24)12-3-4-14(25-2)13(17)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H2,18,22)
InChIKeyRGCJGPVCKDEBSK-UHFFFAOYSA-N
MW403.89 g/mol
LogP0.69
Rot. Bonds6

About 1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide

1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide (PubChem CID 667313) has the molecular formula C16H22ClN3O5S and a molecular weight of 403.89 g/mol. Its IUPAC name is 1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide
PubChem CID667313
Molecular FormulaC16H22ClN3O5S
Molecular Weight403.89 g/mol
Exact Mass403.10
IUPAC Name1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1Cl
InChIInChI=1S/C16H22ClN3O5S/c1-19(10-15(21)20-7-5-11(6-8-20)16(18)22)26(23,24)12-3-4-14(25-2)13(17)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H2,18,22)
InChIKeyRGCJGPVCKDEBSK-UHFFFAOYSA-N
XLogP0.69
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide (CID 667313) is 1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1Cl.
What is the InChIKey of 1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide?
The InChIKey is RGCJGPVCKDEBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O5S/c1-19(10-15(21)20-7-5-11(6-8-20)16(18)22)26(23,24)12-3-4-14(25-2)13(17)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H2,18,22).
What are the key properties of 1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide?
1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 667313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).