(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone

C22H27NO4S — CID 121191850

IUPAC(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C22H27NO4S/c1-2-3-16-27-20-11-9-19(10-12-20)22(24)23-14-13-21(28(25,26)17-15-23)18-7-5-4-6-8-18/h4-12,21H,2-3,13-17H2,1H3
InChIKeyMUMXDIJKUHJFSL-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.87
Rot. Bonds6

About (4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone

(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 121191850) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID121191850
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C22H27NO4S/c1-2-3-16-27-20-11-9-19(10-12-20)22(24)23-14-13-21(28(25,26)17-15-23)18-7-5-4-6-8-18/h4-12,21H,2-3,13-17H2,1H3
InChIKeyMUMXDIJKUHJFSL-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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)-naphthalen-2-ylmethanone
CID 121191882
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
(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)-(4-morpholin-4-ylphenyl)methanone
CID 121192050
4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 121191916
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone
CID 121192005
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121192069
3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
CID 129357071
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone (CID 121191850) is (4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone is CCCCOc1ccc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is MUMXDIJKUHJFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-2-3-16-27-20-11-9-19(10-12-20)22(24)23-14-13-21(28(25,26)17-15-23)18-7-5-4-6-8-18/h4-12,21H,2-3,13-17H2,1H3.
What are the key properties of (4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 401.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 121191850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).