N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine

C29H30Br2N4O4S2 — CID 67615316

IUPACN',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine
SMILESCCN(c1cc(Br)cc(S(=O)(=O)c2ccc(N)cc2)c1)C(c1cc(Br)cc(S(=O)(=O)c2ccc(N)cc2)c1)N(C)C
InChIInChI=1S/C29H30Br2N4O4S2/c1-4-35(24-15-21(31)17-28(18-24)41(38,39)26-11-7-23(33)8-12-26)29(34(2)3)19-13-20(30)16-27(14-19)40(36,37)25-9-5-22(32)6-10-25/h5-18,29H,4,32-33H2,1-3H3
InChIKeyGDSZKRWETAKIPR-UHFFFAOYSA-N
MW722.53 g/mol
LogP6.13
Rot. Bonds9

About N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine

N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine (PubChem CID 67615316) has the molecular formula C29H30Br2N4O4S2 and a molecular weight of 722.53 g/mol. Its IUPAC name is N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine.

Molecular Properties

Compound NameN',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine
PubChem CID67615316
Molecular FormulaC29H30Br2N4O4S2
Molecular Weight722.53 g/mol
Exact Mass720.01
IUPAC NameN',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine
SMILESCCN(c1cc(Br)cc(S(=O)(=O)c2ccc(N)cc2)c1)C(c1cc(Br)cc(S(=O)(=O)c2ccc(N)cc2)c1)N(C)C
InChIInChI=1S/C29H30Br2N4O4S2/c1-4-35(24-15-21(31)17-28(18-24)41(38,39)26-11-7-23(33)8-12-26)29(34(2)3)19-13-20(30)16-27(14-19)40(36,37)25-9-5-22(32)6-10-25/h5-18,29H,4,32-33H2,1-3H3
InChIKeyGDSZKRWETAKIPR-UHFFFAOYSA-N
XLogP6.13
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.53
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine?
The IUPAC name of N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine (CID 67615316) is N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine.
What is the SMILES notation for N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine?
The canonical SMILES for N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine is CCN(c1cc(Br)cc(S(=O)(=O)c2ccc(N)cc2)c1)C(c1cc(Br)cc(S(=O)(=O)c2ccc(N)cc2)c1)N(C)C.
What is the InChIKey of N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine?
The InChIKey is GDSZKRWETAKIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Br2N4O4S2/c1-4-35(24-15-21(31)17-28(18-24)41(38,39)26-11-7-23(33)8-12-26)29(34(2)3)19-13-20(30)16-27(14-19)40(36,37)25-9-5-22(32)6-10-25/h5-18,29H,4,32-33H2,1-3H3.
What are the key properties of N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine?
N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine has a molecular weight of 722.53 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine is sourced from PubChem (CID 67615316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).