(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide

C20H25N3O3S — CID 121303549

IUPAC(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN[C@H]3C(C)C)nc1
InChIInChI=1S/C20H25N3O3S/c1-4-27(25,26)17-7-6-16(21-12-17)11-23-20(24)14-5-8-18-15(9-14)10-22-19(18)13(2)3/h5-9,12-13,19,22H,4,10-11H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyGQEKQSAAKKDPDF-IBGZPJMESA-N
MW387.51 g/mol
LogP2.61
Rot. Bonds6

About (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide

(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 121303549) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID121303549
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN[C@H]3C(C)C)nc1
InChIInChI=1S/C20H25N3O3S/c1-4-27(25,26)17-7-6-16(21-12-17)11-23-20(24)14-5-8-18-15(9-14)10-22-19(18)13(2)3/h5-9,12-13,19,22H,4,10-11H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyGQEKQSAAKKDPDF-IBGZPJMESA-N
XLogP2.61
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide (CID 121303549) is (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN[C@H]3C(C)C)nc1.
What is the InChIKey of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is GQEKQSAAKKDPDF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-27(25,26)17-7-6-16(21-12-17)11-23-20(24)14-5-8-18-15(9-14)10-22-19(18)13(2)3/h5-9,12-13,19,22H,4,10-11H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide?
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 121303549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).