4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide

C35H36Cl4N4O6S2 — CID 21203412

IUPAC4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(S(=O)(=O)N(CCCl)CCCl)cc3)cc2)cc1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C35H36Cl4N4O6S2/c36-17-21-42(22-18-37)50(46,47)32-13-5-28(6-14-32)34(44)40-30-9-1-26(2-10-30)25-27-3-11-31(12-4-27)41-35(45)29-7-15-33(16-8-29)51(48,49)43(23-19-38)24-20-39/h1-16H,17-25H2,(H,40,44)(H,41,45)
InChIKeyZNQNVDCXSBTBGB-UHFFFAOYSA-N
MW814.64 g/mol
LogP6.72
Rot. Bonds18

About 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide

4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide (PubChem CID 21203412) has the molecular formula C35H36Cl4N4O6S2 and a molecular weight of 814.64 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide
PubChem CID21203412
Molecular FormulaC35H36Cl4N4O6S2
Molecular Weight814.64 g/mol
Exact Mass812.08
IUPAC Name4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(S(=O)(=O)N(CCCl)CCCl)cc3)cc2)cc1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C35H36Cl4N4O6S2/c36-17-21-42(22-18-37)50(46,47)32-13-5-28(6-14-32)34(44)40-30-9-1-26(2-10-30)25-27-3-11-31(12-4-27)41-35(45)29-7-15-33(16-8-29)51(48,49)43(23-19-38)24-20-39/h1-16H,17-25H2,(H,40,44)(H,41,45)
InChIKeyZNQNVDCXSBTBGB-UHFFFAOYSA-N
XLogP6.72
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.64
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylsulfamoyl)-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 2081481
4-(dipropylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 4012286
4-(diethylsulfamoyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 38402732
4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide
CID 86809401
N-[4-[2-chloroethyl(propyl)sulfamoyl]phenyl]acetamide
CID 63397159
N-[4-(diethylsulfamoyl)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 41468608
N-(4-acetamidophenyl)-4-(diethylsulfamoyl)benzamide
CID 7940158
N-[4-(dibutylsulfamoyl)phenyl]-4-methoxybenzamide
CID 4190675
N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide
CID 114299897
N-[4-(diethylsulfamoyl)phenyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 30394443
N-[4-(diethylsulfamoyl)phenyl]-4-(propan-2-yloxymethyl)benzamide
CID 8615900
N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 730591

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide?
The IUPAC name of 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide (CID 21203412) is 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide.
What is the SMILES notation for 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide?
The canonical SMILES for 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide is O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(S(=O)(=O)N(CCCl)CCCl)cc3)cc2)cc1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide?
The InChIKey is ZNQNVDCXSBTBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl4N4O6S2/c36-17-21-42(22-18-37)50(46,47)32-13-5-28(6-14-32)34(44)40-30-9-1-26(2-10-30)25-27-3-11-31(12-4-27)41-35(45)29-7-15-33(16-8-29)51(48,49)43(23-19-38)24-20-39/h1-16H,17-25H2,(H,40,44)(H,41,45).
What are the key properties of 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide?
4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide has a molecular weight of 814.64 g/mol, XLogP of 6.72, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[[4-[[4-[bis(2-chloroethyl)sulfamoyl]benzoyl]amino]phenyl]methyl]phenyl]benzamide is sourced from PubChem (CID 21203412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).