benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate

C20H23N3O6S — CID 102341804

IUPACbenzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O6S/c1-16-14-21(20(24)29-15-17-8-3-2-4-9-17)12-7-13-22(16)30(27,28)19-11-6-5-10-18(19)23(25)26/h2-6,8-11,16H,7,12-15H2,1H3/t16-/m0/s1
InChIKeyWTPIGVXIDLJYBC-INIZCTEOSA-N
MW433.49 g/mol
LogP3.02
Rot. Bonds5

About benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate

benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 102341804) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID102341804
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Namebenzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O6S/c1-16-14-21(20(24)29-15-17-8-3-2-4-9-17)12-7-13-22(16)30(27,28)19-11-6-5-10-18(19)23(25)26/h2-6,8-11,16H,7,12-15H2,1H3/t16-/m0/s1
InChIKeyWTPIGVXIDLJYBC-INIZCTEOSA-N
XLogP3.02
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 10669747
benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246604
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569
benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
CID 98124423
benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 56949724
benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 102341804) is benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is WTPIGVXIDLJYBC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-16-14-21(20(24)29-15-17-8-3-2-4-9-17)12-7-13-22(16)30(27,28)19-11-6-5-10-18(19)23(25)26/h2-6,8-11,16H,7,12-15H2,1H3/t16-/m0/s1.
What are the key properties of benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 102341804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).