N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

C19H28N4O3S — CID 10786714

IUPACN-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCO)CCNCc2cccc(CN)n2)cc1
InChIInChI=1S/C19H28N4O3S/c1-16-6-8-19(9-7-16)27(25,26)23(11-3-13-24)12-10-21-15-18-5-2-4-17(14-20)22-18/h2,4-9,21,24H,3,10-15,20H2,1H3
InChIKeyQTTCGMZQDJYQHX-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.01
Rot. Bonds11

About N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (PubChem CID 10786714) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
PubChem CID10786714
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC NameN-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCO)CCNCc2cccc(CN)n2)cc1
InChIInChI=1S/C19H28N4O3S/c1-16-6-8-19(9-7-16)27(25,26)23(11-3-13-24)12-10-21-15-18-5-2-4-17(14-20)22-18/h2,4-9,21,24H,3,10-15,20H2,1H3
InChIKeyQTTCGMZQDJYQHX-UHFFFAOYSA-N
XLogP1.01
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-[(Z)-but-2-enyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 11608901
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 146526103
N'-[[6-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]propane-1,3-diamine
CID 57064348
4-amino-N-ethyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 113431290

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (CID 10786714) is N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCO)CCNCc2cccc(CN)n2)cc1.
What is the InChIKey of N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The InChIKey is QTTCGMZQDJYQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-16-6-8-19(9-7-16)27(25,26)23(11-3-13-24)12-10-21-15-18-5-2-4-17(14-20)22-18/h2,4-9,21,24H,3,10-15,20H2,1H3.
What are the key properties of N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide has a molecular weight of 392.53 g/mol, XLogP of 1.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(aminomethyl)-2-pyridinyl]methylamino]ethyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 10786714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).