benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate

C19H21IN2O4S — CID 3756655

IUPACbenzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C19H21IN2O4S/c20-17-7-9-18(10-8-17)27(24,25)22-12-4-11-21(13-14-22)19(23)26-15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2
InChIKeyRFJFJFPSYUCSIT-UHFFFAOYSA-N
MW500.36 g/mol
LogP3.32
Rot. Bonds4

About benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate

benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 3756655) has the molecular formula C19H21IN2O4S and a molecular weight of 500.36 g/mol. Its IUPAC name is benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID3756655
Molecular FormulaC19H21IN2O4S
Molecular Weight500.36 g/mol
Exact Mass500.03
IUPAC Namebenzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C19H21IN2O4S/c20-17-7-9-18(10-8-17)27(24,25)22-12-4-11-21(13-14-22)19(23)26-15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2
InChIKeyRFJFJFPSYUCSIT-UHFFFAOYSA-N
XLogP3.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 3756655) is benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is RFJFJFPSYUCSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O4S/c20-17-7-9-18(10-8-17)27(24,25)22-12-4-11-21(13-14-22)19(23)26-15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2.
What are the key properties of benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 500.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 3756655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).