N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide

C52H53BrN4O4S2 — CID 101493991

IUPACN-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide
SMILESCCCN(c1ccc2c(c1)c(CCCCCCc1nc3ccccc3c3ccc(N(CCCBr)S(=O)(=O)c4ccc(C)cc4)cc13)nc1ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C52H53BrN4O4S2/c1-4-33-56(62(58,59)41-26-20-37(2)21-27-41)39-24-30-43-45-14-9-11-18-49(45)54-51(47(43)35-39)16-7-5-6-8-17-52-48-36-40(25-31-44(48)46-15-10-12-19-50(46)55-52)57(34-13-32-53)63(60,61)42-28-22-38(3)23-29-42/h9-12,14-15,18-31,35-36H,4-8,13,16-17,32-34H2,1-3H3
InChIKeyDEPMSCHEIZNGKJ-UHFFFAOYSA-N
MW942.06 g/mol
LogP12.64
Rot. Bonds18

About N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide

N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide (PubChem CID 101493991) has the molecular formula C52H53BrN4O4S2 and a molecular weight of 942.06 g/mol. Its IUPAC name is N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide
PubChem CID101493991
Molecular FormulaC52H53BrN4O4S2
Molecular Weight942.06 g/mol
Exact Mass940.27
IUPAC NameN-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide
SMILESCCCN(c1ccc2c(c1)c(CCCCCCc1nc3ccccc3c3ccc(N(CCCBr)S(=O)(=O)c4ccc(C)cc4)cc13)nc1ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C52H53BrN4O4S2/c1-4-33-56(62(58,59)41-26-20-37(2)21-27-41)39-24-30-43-45-14-9-11-18-49(45)54-51(47(43)35-39)16-7-5-6-8-17-52-48-36-40(25-31-44(48)46-15-10-12-19-50(46)55-52)57(34-13-32-53)63(60,61)42-28-22-38(3)23-29-42/h9-12,14-15,18-31,35-36H,4-8,13,16-17,32-34H2,1-3H3
InChIKeyDEPMSCHEIZNGKJ-UHFFFAOYSA-N
XLogP12.64
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.06
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide?
The IUPAC name of N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide (CID 101493991) is N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide is CCCN(c1ccc2c(c1)c(CCCCCCc1nc3ccccc3c3ccc(N(CCCBr)S(=O)(=O)c4ccc(C)cc4)cc13)nc1ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide?
The InChIKey is DEPMSCHEIZNGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53BrN4O4S2/c1-4-33-56(62(58,59)41-26-20-37(2)21-27-41)39-24-30-43-45-14-9-11-18-49(45)54-51(47(43)35-39)16-7-5-6-8-17-52-48-36-40(25-31-44(48)46-15-10-12-19-50(46)55-52)57(34-13-32-53)63(60,61)42-28-22-38(3)23-29-42/h9-12,14-15,18-31,35-36H,4-8,13,16-17,32-34H2,1-3H3.
What are the key properties of N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide?
N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide has a molecular weight of 942.06 g/mol, XLogP of 12.64, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 101493991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).