N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C28H30N6O3S — CID 56676974

IUPACN-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]3)c2)cc1
InChIInChI=1S/C28H30N6O3S/c1-20-6-12-25(13-7-20)38(36,37)32-23-5-3-4-22(18-23)26-19-27(31-30-26)29-28(35)21-8-10-24(11-9-21)34-16-14-33(2)15-17-34/h3-13,18-19,32H,14-17H2,1-2H3,(H2,29,30,31,35)
InChIKeyVVCHAUHKIVIULZ-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.19
Rot. Bonds7

About N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 56676974) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID56676974
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC NameN-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]3)c2)cc1
InChIInChI=1S/C28H30N6O3S/c1-20-6-12-25(13-7-20)38(36,37)32-23-5-3-4-22(18-23)26-19-27(31-30-26)29-28(35)21-8-10-24(11-9-21)34-16-14-33(2)15-17-34/h3-13,18-19,32H,14-17H2,1-2H3,(H2,29,30,31,35)
InChIKeyVVCHAUHKIVIULZ-UHFFFAOYSA-N
XLogP4.19
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 56676974) is N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is Cc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]3)c2)cc1.
What is the InChIKey of N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is VVCHAUHKIVIULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-20-6-12-25(13-7-20)38(36,37)32-23-5-3-4-22(18-23)26-19-27(31-30-26)29-28(35)21-8-10-24(11-9-21)34-16-14-33(2)15-17-34/h3-13,18-19,32H,14-17H2,1-2H3,(H2,29,30,31,35).
What are the key properties of N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 530.65 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 56676974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).