3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile

C19H18N2O3S — CID 129357071

IUPAC3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC[C@H](c3ccccc3)S(=O)(=O)CC2)c1
InChIInChI=1S/C19H18N2O3S/c20-14-15-5-4-8-17(13-15)19(22)21-10-9-18(25(23,24)12-11-21)16-6-2-1-3-7-16/h1-8,13,18H,9-12H2/t18-/m1/s1
InChIKeyLWDLRHQMTTXRCU-GOSISDBHSA-N
MW354.43 g/mol
LogP2.56
Rot. Bonds2

About 3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile

3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile (PubChem CID 129357071) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
PubChem CID129357071
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC[C@H](c3ccccc3)S(=O)(=O)CC2)c1
InChIInChI=1S/C19H18N2O3S/c20-14-15-5-4-8-17(13-15)19(22)21-10-9-18(25(23,24)12-11-21)16-6-2-1-3-7-16/h1-8,13,18H,9-12H2/t18-/m1/s1
InChIKeyLWDLRHQMTTXRCU-GOSISDBHSA-N
XLogP2.56
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121192069
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 121192050
4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 121191916
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890
N-[1-(3-cyanobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 33161452
3-(2-phenyl-1,3-oxazolidine-3-carbonyl)benzonitrile
CID 110740315

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile?
The IUPAC name of 3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile (CID 129357071) is 3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile?
The canonical SMILES for 3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CC[C@H](c3ccccc3)S(=O)(=O)CC2)c1.
What is the InChIKey of 3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile?
The InChIKey is LWDLRHQMTTXRCU-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18N2O3S/c20-14-15-5-4-8-17(13-15)19(22)21-10-9-18(25(23,24)12-11-21)16-6-2-1-3-7-16/h1-8,13,18H,9-12H2/t18-/m1/s1.
What are the key properties of 3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile?
3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile has a molecular weight of 354.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile is sourced from PubChem (CID 129357071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).