N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C30H33FN6O4S — CID 59437070

IUPACN-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H33FN6O4S/c1-36-11-13-37(14-12-36)22-5-7-25(28(18-22)32-21-9-15-41-16-10-21)30(38)33-29-26-19-24(6-8-27(26)34-35-29)42(39,40)23-4-2-3-20(31)17-23/h2-8,17-19,21,32H,9-16H2,1H3,(H2,33,34,35,38)
InChIKeyIJGQMXDNSCZRAB-UHFFFAOYSA-N
MW592.70 g/mol
LogP4.13
Rot. Bonds7

About N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 59437070) has the molecular formula C30H33FN6O4S and a molecular weight of 592.70 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID59437070
Molecular FormulaC30H33FN6O4S
Molecular Weight592.70 g/mol
Exact Mass592.23
IUPAC NameN-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H33FN6O4S/c1-36-11-13-37(14-12-36)22-5-7-25(28(18-22)32-21-9-15-41-16-10-21)30(38)33-29-26-19-24(6-8-27(26)34-35-29)42(39,40)23-4-2-3-20(31)17-23/h2-8,17-19,21,32H,9-16H2,1H3,(H2,33,34,35,38)
InChIKeyIJGQMXDNSCZRAB-UHFFFAOYSA-N
XLogP4.13
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 59437070) is N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is IJGQMXDNSCZRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4S/c1-36-11-13-37(14-12-36)22-5-7-25(28(18-22)32-21-9-15-41-16-10-21)30(38)33-29-26-19-24(6-8-27(26)34-35-29)42(39,40)23-4-2-3-20(31)17-23/h2-8,17-19,21,32H,9-16H2,1H3,(H2,33,34,35,38).
What are the key properties of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 592.70 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 59437070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).