N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

C32H36ClFN6O5S — CID 42634552

IUPACN-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCCOc1ncccc1C1(NC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2)c2cc(Cl)c(F)cc21
InChIInChI=1S/C32H36ClFN6O5S/c1-3-45-29-24(10-7-13-35-29)32(36-31(42)39-14-11-22(12-15-39)38-18-16-37(2)17-19-38)25-20-27(34)26(33)21-28(25)40(30(32)41)46(43,44)23-8-5-4-6-9-23/h4-10,13,20-22H,3,11-12,14-19H2,1-2H3,(H,36,42)
InChIKeySHAXLHHRSXIUHZ-UHFFFAOYSA-N
MW671.20 g/mol
LogP3.67
Rot. Bonds7

About N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 42634552) has the molecular formula C32H36ClFN6O5S and a molecular weight of 671.20 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
PubChem CID42634552
Molecular FormulaC32H36ClFN6O5S
Molecular Weight671.20 g/mol
Exact Mass670.21
IUPAC NameN-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCCOc1ncccc1C1(NC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2)c2cc(Cl)c(F)cc21
InChIInChI=1S/C32H36ClFN6O5S/c1-3-45-29-24(10-7-13-35-29)32(36-31(42)39-14-11-22(12-15-39)38-18-16-37(2)17-19-38)25-20-27(34)26(33)21-28(25)40(30(32)41)46(43,44)23-8-5-4-6-9-23/h4-10,13,20-22H,3,11-12,14-19H2,1-2H3,(H,36,42)
InChIKeySHAXLHHRSXIUHZ-UHFFFAOYSA-N
XLogP3.67
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (CID 42634552) is N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is CCOc1ncccc1C1(NC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2)c2cc(Cl)c(F)cc21.
What is the InChIKey of N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is SHAXLHHRSXIUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN6O5S/c1-3-45-29-24(10-7-13-35-29)32(36-31(42)39-14-11-22(12-15-39)38-18-16-37(2)17-19-38)25-20-27(34)26(33)21-28(25)40(30(32)41)46(43,44)23-8-5-4-6-9-23/h4-10,13,20-22H,3,11-12,14-19H2,1-2H3,(H,36,42).
What are the key properties of N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 671.20 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 42634552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).