tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

C18H28N2O4S — CID 71317215

IUPACtert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C18H28N2O4S/c1-14-7-9-16(10-8-14)25(22,23)20-12-6-11-19(13-15(20)2)17(21)24-18(3,4)5/h7-10,15H,6,11-13H2,1-5H3/t15-/m0/s1
InChIKeyJRBAADPDQAAAGP-HNNXBMFYSA-N
MW368.50 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 71317215) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID71317215
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nametert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C18H28N2O4S/c1-14-7-9-16(10-8-14)25(22,23)20-12-6-11-19(13-15(20)2)17(21)24-18(3,4)5/h7-10,15H,6,11-13H2,1-5H3/t15-/m0/s1
InChIKeyJRBAADPDQAAAGP-HNNXBMFYSA-N
XLogP3.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
CID 162489821
tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate
CID 66727337
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 135013488
tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 165180512
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 155539086
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 86329240

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 71317215) is tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is JRBAADPDQAAAGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-14-7-9-16(10-8-14)25(22,23)20-12-6-11-19(13-15(20)2)17(21)24-18(3,4)5/h7-10,15H,6,11-13H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 71317215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).