4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

C24H32N2O4S — CID 25010887

IUPAC4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3ccccc3)C(C)C)CC2)cc1
InChIInChI=1S/C24H32N2O4S/c1-19(2)23(18-30-17-21-7-5-4-6-8-21)26-16-15-25(14-13-24(26)27)31(28,29)22-11-9-20(3)10-12-22/h4-12,19,23H,13-18H2,1-3H3/t23-/m1/s1
InChIKeyUTIBYNUQEKAUDI-HSZRJFAPSA-N
MW444.60 g/mol
LogP3.46
Rot. Bonds8

About 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 25010887) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID25010887
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3ccccc3)C(C)C)CC2)cc1
InChIInChI=1S/C24H32N2O4S/c1-19(2)23(18-30-17-21-7-5-4-6-8-21)26-16-15-25(14-13-24(26)27)31(28,29)22-11-9-20(3)10-12-22/h4-12,19,23H,13-18H2,1-3H3/t23-/m1/s1
InChIKeyUTIBYNUQEKAUDI-HSZRJFAPSA-N
XLogP3.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one with MolForge

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
(2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one
CID 166937441
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one
CID 10984666
benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate
CID 91578498
[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
CID 71733858
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 25010887) is 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3ccccc3)C(C)C)CC2)cc1.
What is the InChIKey of 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is UTIBYNUQEKAUDI-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-19(2)23(18-30-17-21-7-5-4-6-8-21)26-16-15-25(14-13-24(26)27)31(28,29)22-11-9-20(3)10-12-22/h4-12,19,23H,13-18H2,1-3H3/t23-/m1/s1.
What are the key properties of 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 444.60 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 25010887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).