N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide

C21H27N3O3S — CID 2970267

IUPACN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-3-20(17-7-5-4-6-8-17)21(25)22-18-9-11-19(12-10-18)28(26,27)24-15-13-23(2)14-16-24/h4-12,20H,3,13-16H2,1-2H3,(H,22,25)
InChIKeyPDYCCCVVRQIIHF-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.76
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide (PubChem CID 2970267) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide
PubChem CID2970267
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-3-20(17-7-5-4-6-8-17)21(25)22-18-9-11-19(12-10-18)28(26,27)24-15-13-23(2)14-16-24/h4-12,20H,3,13-16H2,1-2H3,(H,22,25)
InChIKeyPDYCCCVVRQIIHF-UHFFFAOYSA-N
XLogP2.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide (CID 2970267) is N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide is CCC(C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)c1ccccc1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide?
The InChIKey is PDYCCCVVRQIIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-20(17-7-5-4-6-8-17)21(25)22-18-9-11-19(12-10-18)28(26,27)24-15-13-23(2)14-16-24/h4-12,20H,3,13-16H2,1-2H3,(H,22,25).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide?
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide has a molecular weight of 401.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylbutanamide is sourced from PubChem (CID 2970267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).