N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide

C24H31N5O4S — CID 86574313

IUPACN,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide
SMILESNC(N)c1ccc(OCCN(CCOc2ccc(C(N)N)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H31N5O4S/c25-23(26)18-6-10-20(11-7-18)32-16-14-29(34(30,31)22-4-2-1-3-5-22)15-17-33-21-12-8-19(9-13-21)24(27)28/h1-13,23-24H,14-17,25-28H2
InChIKeyNEFMHACMJUMWRV-UHFFFAOYSA-N
MW485.61 g/mol
LogP1.67
Rot. Bonds12

About N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide

N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide (PubChem CID 86574313) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide
PubChem CID86574313
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC NameN,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide
SMILESNC(N)c1ccc(OCCN(CCOc2ccc(C(N)N)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H31N5O4S/c25-23(26)18-6-10-20(11-7-18)32-16-14-29(34(30,31)22-4-2-1-3-5-22)15-17-33-21-12-8-19(9-13-21)24(27)28/h1-13,23-24H,14-17,25-28H2
InChIKeyNEFMHACMJUMWRV-UHFFFAOYSA-N
XLogP1.67
TPSA159.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide?
The IUPAC name of N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide (CID 86574313) is N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide?
The canonical SMILES for N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide is NC(N)c1ccc(OCCN(CCOc2ccc(C(N)N)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide?
The InChIKey is NEFMHACMJUMWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c25-23(26)18-6-10-20(11-7-18)32-16-14-29(34(30,31)22-4-2-1-3-5-22)15-17-33-21-12-8-19(9-13-21)24(27)28/h1-13,23-24H,14-17,25-28H2.
What are the key properties of N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide?
N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide has a molecular weight of 485.61 g/mol, XLogP of 1.67, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 86574313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).