N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide

C20H25N3O5S2 — CID 646423

IUPACN-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H25N3O5S2/c1-16-4-8-19(9-5-16)29(25,26)22-12-3-13-23(15-14-22)30(27,28)20-10-6-18(7-11-20)21-17(2)24/h4-11H,3,12-15H2,1-2H3,(H,21,24)
InChIKeySHTWNHAXTLXGSX-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.04
Rot. Bonds5

About N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide

N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide (PubChem CID 646423) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
PubChem CID646423
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC NameN-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H25N3O5S2/c1-16-4-8-19(9-5-16)29(25,26)22-12-3-13-23(15-14-22)30(27,28)20-10-6-18(7-11-20)21-17(2)24/h4-11H,3,12-15H2,1-2H3,(H,21,24)
InChIKeySHTWNHAXTLXGSX-UHFFFAOYSA-N
XLogP2.04
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide (CID 646423) is N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
The InChIKey is SHTWNHAXTLXGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-16-4-8-19(9-5-16)29(25,26)22-12-3-13-23(15-14-22)30(27,28)20-10-6-18(7-11-20)21-17(2)24/h4-11H,3,12-15H2,1-2H3,(H,21,24).
What are the key properties of N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide has a molecular weight of 451.57 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 646423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).