butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate

C20H31NO5S — CID 102314290

IUPACbutyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate
SMILESCCCCOC(=O)C1COC[C@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H31NO5S/c1-5-6-11-26-20(22)17-12-21(19(15(2)3)14-25-13-17)27(23,24)18-9-7-16(4)8-10-18/h7-10,15,17,19H,5-6,11-14H2,1-4H3/t17?,19-/m1/s1
InChIKeyXVEFPWOVLGQWFL-WHCXFUJUSA-N
MW397.54 g/mol
LogP3.00
Rot. Bonds7

About butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate

butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate (PubChem CID 102314290) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate.

Molecular Properties

Compound Namebutyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate
PubChem CID102314290
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Namebutyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate
SMILESCCCCOC(=O)C1COC[C@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H31NO5S/c1-5-6-11-26-20(22)17-12-21(19(15(2)3)14-25-13-17)27(23,24)18-9-7-16(4)8-10-18/h7-10,15,17,19H,5-6,11-14H2,1-4H3/t17?,19-/m1/s1
InChIKeyXVEFPWOVLGQWFL-WHCXFUJUSA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
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butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
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(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine
CID 102287943
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
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(3S,5R)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-propan-2-ylmorpholine
CID 134953438
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
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CID 25421169

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate?
The IUPAC name of butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate (CID 102314290) is butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate.
What is the SMILES notation for butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate?
The canonical SMILES for butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate is CCCCOC(=O)C1COC[C@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate?
The InChIKey is XVEFPWOVLGQWFL-WHCXFUJUSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-5-6-11-26-20(22)17-12-21(19(15(2)3)14-25-13-17)27(23,24)18-9-7-16(4)8-10-18/h7-10,15,17,19H,5-6,11-14H2,1-4H3/t17?,19-/m1/s1.
What are the key properties of butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate?
butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-yl-1,4-oxazepane-6-carboxylate is sourced from PubChem (CID 102314290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).