1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate

C22H18N10O8S3 — CID 134273139

IUPAC1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(CC(Cc2ccc(S(=O)(=O)N=[N+]=[N-])cc2)OC(=O)Nc2ccc(S(=O)(=O)N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C22H18N10O8S3/c23-27-30-41(34,35)19-7-1-15(2-8-19)13-18(14-16-3-9-20(10-4-16)42(36,37)31-28-24)40-22(33)26-17-5-11-21(12-6-17)43(38,39)32-29-25/h1-12,18H,13-14H2,(H,26,33)
InChIKeyZFIGGZHPIFHGDG-UHFFFAOYSA-N
MW646.65 g/mol
LogP5.09
Rot. Bonds12

About 1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate

1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate (PubChem CID 134273139) has the molecular formula C22H18N10O8S3 and a molecular weight of 646.65 g/mol. Its IUPAC name is 1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate.

Molecular Properties

Compound Name1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate
PubChem CID134273139
Molecular FormulaC22H18N10O8S3
Molecular Weight646.65 g/mol
Exact Mass646.05
IUPAC Name1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(CC(Cc2ccc(S(=O)(=O)N=[N+]=[N-])cc2)OC(=O)Nc2ccc(S(=O)(=O)N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C22H18N10O8S3/c23-27-30-41(34,35)19-7-1-15(2-8-19)13-18(14-16-3-9-20(10-4-16)42(36,37)31-28-24)40-22(33)26-17-5-11-21(12-6-17)43(38,39)32-29-25/h1-12,18H,13-14H2,(H,26,33)
InChIKeyZFIGGZHPIFHGDG-UHFFFAOYSA-N
XLogP5.09
TPSA287.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-azidosulfonylphenyl)acetamide
CID 5129185
N-(4-azidosulfonylphenyl)-2-oxoacetamide
CID 122550572
N-diazo-4-(3-hydroxyprop-1-en-2-yloxyamino)benzenesulfonamide
CID 122550578
propan-2-yl N-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]carbamate
CID 55057847
1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea
CID 21428028
4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid
CID 15965643
N-[4-[1,3-bis(4-fluorophenyl)propan-2-ylsulfamoyl]phenyl]acetamide
CID 20931904
N-(2-azidosulfonylphenyl)acetamide
CID 87142558
N-[4-(4-acetamidophenyl)sulfonylphenyl]acetamide azide
CID 159711754
(4-acetamidophenyl)sulfonylimino-methylazanium
CID 145222283
methyl N-(4-azidophenyl)carbamate
CID 142621312
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate?
The IUPAC name of 1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate (CID 134273139) is 1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate.
What is the SMILES notation for 1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate?
The canonical SMILES for 1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate is [N-]=[N+]=NS(=O)(=O)c1ccc(CC(Cc2ccc(S(=O)(=O)N=[N+]=[N-])cc2)OC(=O)Nc2ccc(S(=O)(=O)N=[N+]=[N-])cc2)cc1.
What is the InChIKey of 1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate?
The InChIKey is ZFIGGZHPIFHGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N10O8S3/c23-27-30-41(34,35)19-7-1-15(2-8-19)13-18(14-16-3-9-20(10-4-16)42(36,37)31-28-24)40-22(33)26-17-5-11-21(12-6-17)43(38,39)32-29-25/h1-12,18H,13-14H2,(H,26,33).
What are the key properties of 1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate?
1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate has a molecular weight of 646.65 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-azidosulfonylphenyl)propan-2-yl N-(4-azidosulfonylphenyl)carbamate is sourced from PubChem (CID 134273139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).