methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

C17H26N2O5S — CID 110799101

IUPACmethyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)CC1
InChIInChI=1S/C17H26N2O5S/c1-13(2)15-12-14(6-7-16(15)23-3)25(21,22)19-9-5-8-18(10-11-19)17(20)24-4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyWCFOJZGDTOXZDF-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.28
Rot. Bonds4

About methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 110799101) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID110799101
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Namemethyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)CC1
InChIInChI=1S/C17H26N2O5S/c1-13(2)15-12-14(6-7-16(15)23-3)25(21,22)19-9-5-8-18(10-11-19)17(20)24-4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyWCFOJZGDTOXZDF-UHFFFAOYSA-N
XLogP2.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 6472834
methyl 4-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799116
1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817356
methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818596
methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818549
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
N-[2-methoxy-5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 16615053
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate
CID 110799144

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 110799101) is methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)CC1.
What is the InChIKey of methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is WCFOJZGDTOXZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-13(2)15-12-14(6-7-16(15)23-3)25(21,22)19-9-5-8-18(10-11-19)17(20)24-4/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).