N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide

C16H27N3O4S2 — CID 120725464

IUPACN-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCNC(C)C2C)cc1
InChIInChI=1S/C16H27N3O4S2/c1-4-5-12-24(20,21)18-15-6-8-16(9-7-15)25(22,23)19-11-10-17-13(2)14(19)3/h6-9,13-14,17-18H,4-5,10-12H2,1-3H3
InChIKeyIFMHBHUGASPFLX-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.60
Rot. Bonds7

About N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide

N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide (PubChem CID 120725464) has the molecular formula C16H27N3O4S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide
PubChem CID120725464
Molecular FormulaC16H27N3O4S2
Molecular Weight389.54 g/mol
Exact Mass389.14
IUPAC NameN-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCNC(C)C2C)cc1
InChIInChI=1S/C16H27N3O4S2/c1-4-5-12-24(20,21)18-15-6-8-16(9-7-15)25(22,23)19-11-10-17-13(2)14(19)3/h6-9,13-14,17-18H,4-5,10-12H2,1-3H3
InChIKeyIFMHBHUGASPFLX-UHFFFAOYSA-N
XLogP1.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide (CID 120725464) is N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCNC(C)C2C)cc1.
What is the InChIKey of N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide?
The InChIKey is IFMHBHUGASPFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S2/c1-4-5-12-24(20,21)18-15-6-8-16(9-7-15)25(22,23)19-11-10-17-13(2)14(19)3/h6-9,13-14,17-18H,4-5,10-12H2,1-3H3.
What are the key properties of N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide?
N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide has a molecular weight of 389.54 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethylpiperazin-1-yl)sulfonylphenyl]butane-1-sulfonamide is sourced from PubChem (CID 120725464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).