N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide

C33H36F2N6O4S — CID 176537437

IUPACN-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide
SMILESCOc1cccc(F)c1-c1ccc(S(=O)(=O)NCCN2CCC(CN(N)/C=C(\N)c3c(C(C)=O)[nH]c4c3=CC(F)=C=C=4)CC2)cc1
InChIInChI=1S/C33H36F2N6O4S/c1-21(42)33-32(26-18-24(34)8-11-29(26)39-33)28(36)20-41(37)19-22-12-15-40(16-13-22)17-14-38-46(43,44)25-9-6-23(7-10-25)31-27(35)4-3-5-30(31)45-2/h3-7,9-10,18,20,22,38-39H,12-17,19,36-37H2,1-2H3/b28-20-
InChIKeyWEFWTAMTXBBJGD-RRAHZORUSA-N
MW650.75 g/mol
LogP2.34
Rot. Bonds12

About N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide

N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide (PubChem CID 176537437) has the molecular formula C33H36F2N6O4S and a molecular weight of 650.75 g/mol. Its IUPAC name is N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide
PubChem CID176537437
Molecular FormulaC33H36F2N6O4S
Molecular Weight650.75 g/mol
Exact Mass650.25
IUPAC NameN-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide
SMILESCOc1cccc(F)c1-c1ccc(S(=O)(=O)NCCN2CCC(CN(N)/C=C(\N)c3c(C(C)=O)[nH]c4c3=CC(F)=C=C=4)CC2)cc1
InChIInChI=1S/C33H36F2N6O4S/c1-21(42)33-32(26-18-24(34)8-11-29(26)39-33)28(36)20-41(37)19-22-12-15-40(16-13-22)17-14-38-46(43,44)25-9-6-23(7-10-25)31-27(35)4-3-5-30(31)45-2/h3-7,9-10,18,20,22,38-39H,12-17,19,36-37H2,1-2H3/b28-20-
InChIKeyWEFWTAMTXBBJGD-RRAHZORUSA-N
XLogP2.34
TPSA146.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.75
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide (CID 176537437) is N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide is COc1cccc(F)c1-c1ccc(S(=O)(=O)NCCN2CCC(CN(N)/C=C(\N)c3c(C(C)=O)[nH]c4c3=CC(F)=C=C=4)CC2)cc1.
What is the InChIKey of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide?
The InChIKey is WEFWTAMTXBBJGD-RRAHZORUSA-N. The full InChI is InChI=1S/C33H36F2N6O4S/c1-21(42)33-32(26-18-24(34)8-11-29(26)39-33)28(36)20-41(37)19-22-12-15-40(16-13-22)17-14-38-46(43,44)25-9-6-23(7-10-25)31-27(35)4-3-5-30(31)45-2/h3-7,9-10,18,20,22,38-39H,12-17,19,36-37H2,1-2H3/b28-20-.
What are the key properties of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide?
N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide has a molecular weight of 650.75 g/mol, XLogP of 2.34, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 176537437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).