N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide

C29H53N9O2S — CID 71291288

IUPACN-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide
SMILESCCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(NS(=O)(=O)C(C)(CC)CC)cc2)n1
InChIInChI=1S/C29H53N9O2S/c1-8-29(7,9-2)41(39,40)36-25-18-16-24(17-19-25)32-28-34-26(30-20-14-22-37(10-3)11-4)33-27(35-28)31-21-15-23-38(12-5)13-6/h16-19,36H,8-15,20-23H2,1-7H3,(H3,30,31,32,33,34,35)
InChIKeyTXYJYJDFJNUUNR-UHFFFAOYSA-N
MW591.87 g/mol
LogP5.22
Rot. Bonds21

About N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide

N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide (PubChem CID 71291288) has the molecular formula C29H53N9O2S and a molecular weight of 591.87 g/mol. Its IUPAC name is N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide
PubChem CID71291288
Molecular FormulaC29H53N9O2S
Molecular Weight591.87 g/mol
Exact Mass591.40
IUPAC NameN-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide
SMILESCCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(NS(=O)(=O)C(C)(CC)CC)cc2)n1
InChIInChI=1S/C29H53N9O2S/c1-8-29(7,9-2)41(39,40)36-25-18-16-24(17-19-25)32-28-34-26(30-20-14-22-37(10-3)11-4)33-27(35-28)31-21-15-23-38(12-5)13-6/h16-19,36H,8-15,20-23H2,1-7H3,(H3,30,31,32,33,34,35)
InChIKeyTXYJYJDFJNUUNR-UHFFFAOYSA-N
XLogP5.22
TPSA127.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.87
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide?
The IUPAC name of N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide (CID 71291288) is N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide.
What is the SMILES notation for N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide?
The canonical SMILES for N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide is CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(NS(=O)(=O)C(C)(CC)CC)cc2)n1.
What is the InChIKey of N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide?
The InChIKey is TXYJYJDFJNUUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N9O2S/c1-8-29(7,9-2)41(39,40)36-25-18-16-24(17-19-25)32-28-34-26(30-20-14-22-37(10-3)11-4)33-27(35-28)31-21-15-23-38(12-5)13-6/h16-19,36H,8-15,20-23H2,1-7H3,(H3,30,31,32,33,34,35).
What are the key properties of N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide?
N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide has a molecular weight of 591.87 g/mol, XLogP of 5.22, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]-3-methylpentane-3-sulfonamide is sourced from PubChem (CID 71291288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).