N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide

C53H78N10O10S5 — CID 88938847

IUPACN-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(CCN)CCN(CCN(CCNS(=O)(=O)c2ccc(C)cc2)CCNS(=O)(=O)c2ccc(C)cc2)CCN(CCNS(=O)(=O)c2ccc(C)cc2)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C53H78N10O10S5/c1-44-6-16-49(17-7-44)74(64,65)55-27-33-60(32-26-54)38-41-63(42-39-61(34-28-56-75(66,67)50-18-8-45(2)9-19-50)35-29-57-76(68,69)51-20-10-46(3)11-21-51)43-40-62(36-30-58-77(70,71)52-22-12-47(4)13-23-52)37-31-59-78(72,73)53-24-14-48(5)15-25-53/h6-25,55-59H,26-43,54H2,1-5H3
InChIKeyVTTYMRYHTDLYGK-UHFFFAOYSA-N
MW1175.60 g/mol
LogP2.59
Rot. Bonds36

About N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide

N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 88938847) has the molecular formula C53H78N10O10S5 and a molecular weight of 1175.60 g/mol. Its IUPAC name is N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide
PubChem CID88938847
Molecular FormulaC53H78N10O10S5
Molecular Weight1175.60 g/mol
Exact Mass1174.45
IUPAC NameN-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(CCN)CCN(CCN(CCNS(=O)(=O)c2ccc(C)cc2)CCNS(=O)(=O)c2ccc(C)cc2)CCN(CCNS(=O)(=O)c2ccc(C)cc2)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C53H78N10O10S5/c1-44-6-16-49(17-7-44)74(64,65)55-27-33-60(32-26-54)38-41-63(42-39-61(34-28-56-75(66,67)50-18-8-45(2)9-19-50)35-29-57-76(68,69)51-20-10-46(3)11-21-51)43-40-62(36-30-58-77(70,71)52-22-12-47(4)13-23-52)37-31-59-78(72,73)53-24-14-48(5)15-25-53/h6-25,55-59H,26-43,54H2,1-5H3
InChIKeyVTTYMRYHTDLYGK-UHFFFAOYSA-N
XLogP2.59
TPSA269.83 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.60
LogP ≤ 52.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
CID 3989859
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71677105
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
disodium;N-[2-(2-aminoethylamino)ethyl]-4-methylbenzenesulfonamide;hydride
CID 174270268
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 47813755

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide (CID 88938847) is N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN(CCN)CCN(CCN(CCNS(=O)(=O)c2ccc(C)cc2)CCNS(=O)(=O)c2ccc(C)cc2)CCN(CCNS(=O)(=O)c2ccc(C)cc2)CCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is VTTYMRYHTDLYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N10O10S5/c1-44-6-16-49(17-7-44)74(64,65)55-27-33-60(32-26-54)38-41-63(42-39-61(34-28-56-75(66,67)50-18-8-45(2)9-19-50)35-29-57-76(68,69)51-20-10-46(3)11-21-51)43-40-62(36-30-58-77(70,71)52-22-12-47(4)13-23-52)37-31-59-78(72,73)53-24-14-48(5)15-25-53/h6-25,55-59H,26-43,54H2,1-5H3.
What are the key properties of N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 1175.60 g/mol, XLogP of 2.59, 36 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 88938847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).