(2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane

C32H29N3O4S2 — CID 163976857

IUPAC(2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
SMILESO=C(O)[C@@H]1CN(C(=O)N2c3ccccc3Sc3ccccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1.S
InChIInChI=1S/C32H27N3O4S.H2S/c36-30(29(22-11-3-1-4-12-22)23-13-5-2-6-14-23)34-20-19-33(21-26(34)31(37)38)32(39)35-24-15-7-9-17-27(24)40-28-18-10-8-16-25(28)35;/h1-18,26,29H,19-21H2,(H,37,38);1H2/t26-;/m0./s1
InChIKeySUXGROQWZMZRMC-SNYZSRNZSA-N
MW583.74 g/mol
LogP5.95
Rot. Bonds4

About (2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane

(2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane (PubChem CID 163976857) has the molecular formula C32H29N3O4S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is (2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane.

Molecular Properties

Compound Name(2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
PubChem CID163976857
Molecular FormulaC32H29N3O4S2
Molecular Weight583.74 g/mol
Exact Mass583.16
IUPAC Name(2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
SMILESO=C(O)[C@@H]1CN(C(=O)N2c3ccccc3Sc3ccccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1.S
InChIInChI=1S/C32H27N3O4S.H2S/c36-30(29(22-11-3-1-4-12-22)23-13-5-2-6-14-23)34-20-19-33(21-26(34)31(37)38)32(39)35-24-15-7-9-17-27(24)40-28-18-10-8-16-25(28)35;/h1-18,26,29H,19-21H2,(H,37,38);1H2/t26-;/m0./s1
InChIKeySUXGROQWZMZRMC-SNYZSRNZSA-N
XLogP5.95
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane?
The IUPAC name of (2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane (CID 163976857) is (2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane.
What is the SMILES notation for (2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane?
The canonical SMILES for (2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane is O=C(O)[C@@H]1CN(C(=O)N2c3ccccc3Sc3ccccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1.S.
What is the InChIKey of (2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane?
The InChIKey is SUXGROQWZMZRMC-SNYZSRNZSA-N. The full InChI is InChI=1S/C32H27N3O4S.H2S/c36-30(29(22-11-3-1-4-12-22)23-13-5-2-6-14-23)34-20-19-33(21-26(34)31(37)38)32(39)35-24-15-7-9-17-27(24)40-28-18-10-8-16-25(28)35;/h1-18,26,29H,19-21H2,(H,37,38);1H2/t26-;/m0./s1.
What are the key properties of (2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane?
(2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane has a molecular weight of 583.74 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane is sourced from PubChem (CID 163976857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).