(2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine

C19H21N3O3S — CID 71608558

IUPAC(2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine
SMILESCCS(=O)(=O)c1ccc2nc(N3CCO[C@@H](c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C19H21N3O3S/c1-2-26(23,24)15-8-9-16-17(12-15)21-19(20-16)22-10-11-25-18(13-22)14-6-4-3-5-7-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,20,21)/t18-/m1/s1
InChIKeyAYTPIZNIIKGNSC-GOSISDBHSA-N
MW371.46 g/mol
LogP2.93
Rot. Bonds4

About (2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine

(2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine (PubChem CID 71608558) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine.

Molecular Properties

Compound Name(2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine
PubChem CID71608558
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine
SMILESCCS(=O)(=O)c1ccc2nc(N3CCO[C@@H](c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C19H21N3O3S/c1-2-26(23,24)15-8-9-16-17(12-15)21-19(20-16)22-10-11-25-18(13-22)14-6-4-3-5-7-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,20,21)/t18-/m1/s1
InChIKeyAYTPIZNIIKGNSC-GOSISDBHSA-N
XLogP2.93
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine?
The IUPAC name of (2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine (CID 71608558) is (2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine.
What is the SMILES notation for (2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine?
The canonical SMILES for (2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine is CCS(=O)(=O)c1ccc2nc(N3CCO[C@@H](c4ccccc4)C3)[nH]c2c1.
What is the InChIKey of (2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine?
The InChIKey is AYTPIZNIIKGNSC-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-26(23,24)15-8-9-16-17(12-15)21-19(20-16)22-10-11-25-18(13-22)14-6-4-3-5-7-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,20,21)/t18-/m1/s1.
What are the key properties of (2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine?
(2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine has a molecular weight of 371.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(6-ethylsulfonyl-1H-benzimidazol-2-yl)-2-phenylmorpholine is sourced from PubChem (CID 71608558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).