(3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide

C19H26ClN3O5S — CID 175975155

IUPAC(3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(COC2CCN(C(=O)N3CC[C@H](C(N)=O)C3)CC2)c(Cl)c1
InChIInChI=1S/C19H26ClN3O5S/c1-29(26,27)16-3-2-14(17(20)10-16)12-28-15-5-8-22(9-6-15)19(25)23-7-4-13(11-23)18(21)24/h2-3,10,13,15H,4-9,11-12H2,1H3,(H2,21,24)/t13-/m0/s1
InChIKeyACJNXQINTNWBCN-ZDUSSCGKSA-N
MW443.95 g/mol
LogP1.65
Rot. Bonds5

About (3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide

(3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 175975155) has the molecular formula C19H26ClN3O5S and a molecular weight of 443.95 g/mol. Its IUPAC name is (3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide
PubChem CID175975155
Molecular FormulaC19H26ClN3O5S
Molecular Weight443.95 g/mol
Exact Mass443.13
IUPAC Name(3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(COC2CCN(C(=O)N3CC[C@H](C(N)=O)C3)CC2)c(Cl)c1
InChIInChI=1S/C19H26ClN3O5S/c1-29(26,27)16-3-2-14(17(20)10-16)12-28-15-5-8-22(9-6-15)19(25)23-7-4-13(11-23)18(21)24/h2-3,10,13,15H,4-9,11-12H2,1H3,(H2,21,24)/t13-/m0/s1
InChIKeyACJNXQINTNWBCN-ZDUSSCGKSA-N
XLogP1.65
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide (CID 175975155) is (3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide is CS(=O)(=O)c1ccc(COC2CCN(C(=O)N3CC[C@H](C(N)=O)C3)CC2)c(Cl)c1.
What is the InChIKey of (3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is ACJNXQINTNWBCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26ClN3O5S/c1-29(26,27)16-3-2-14(17(20)10-16)12-28-15-5-8-22(9-6-15)19(25)23-7-4-13(11-23)18(21)24/h2-3,10,13,15H,4-9,11-12H2,1H3,(H2,21,24)/t13-/m0/s1.
What are the key properties of (3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide?
(3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 443.95 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]piperidine-1-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 175975155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).