1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide

C30H40N6O6S2 — CID 159724646

IUPAC1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide
SMILESCN(C)CCCS(=O)(=O)c1ccc(N)c(NC(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)CCCN(C)C)ccc3N)cc2)c1
InChIInChI=1S/C30H40N6O6S2/c1-35(2)15-5-17-43(39,40)23-11-13-25(31)27(19-23)33-29(37)21-7-9-22(10-8-21)30(38)34-28-20-24(12-14-26(28)32)44(41,42)18-6-16-36(3)4/h7-14,19-20H,5-6,15-18,31-32H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyXPCAZNHASAHPFB-UHFFFAOYSA-N
MW644.82 g/mol
LogP2.81
Rot. Bonds14

About 1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide (PubChem CID 159724646) has the molecular formula C30H40N6O6S2 and a molecular weight of 644.82 g/mol. Its IUPAC name is 1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide
PubChem CID159724646
Molecular FormulaC30H40N6O6S2
Molecular Weight644.82 g/mol
Exact Mass644.25
IUPAC Name1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide
SMILESCN(C)CCCS(=O)(=O)c1ccc(N)c(NC(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)CCCN(C)C)ccc3N)cc2)c1
InChIInChI=1S/C30H40N6O6S2/c1-35(2)15-5-17-43(39,40)23-11-13-25(31)27(19-23)33-29(37)21-7-9-22(10-8-21)30(38)34-28-20-24(12-14-26(28)32)44(41,42)18-6-16-36(3)4/h7-14,19-20H,5-6,15-18,31-32H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyXPCAZNHASAHPFB-UHFFFAOYSA-N
XLogP2.81
TPSA185.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.82
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide (CID 159724646) is 1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide is CN(C)CCCS(=O)(=O)c1ccc(N)c(NC(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)CCCN(C)C)ccc3N)cc2)c1.
What is the InChIKey of 1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is XPCAZNHASAHPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O6S2/c1-35(2)15-5-17-43(39,40)23-11-13-25(31)27(19-23)33-29(37)21-7-9-22(10-8-21)30(38)34-28-20-24(12-14-26(28)32)44(41,42)18-6-16-36(3)4/h7-14,19-20H,5-6,15-18,31-32H2,1-4H3,(H,33,37)(H,34,38).
What are the key properties of 1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 644.82 g/mol, XLogP of 2.81, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 159724646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).