N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide

C32H34Cl2N4O3S2 — CID 44534147

IUPACN-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3c[nH]c4ccc(NS(=O)(=O)c5cccs5)cc34)CC2)CC1
InChIInChI=1S/C32H34Cl2N4O3S2/c33-28-6-3-22(18-29(28)34)4-8-31(39)38-15-9-23(10-16-38)21-37-13-11-24(12-14-37)27-20-35-30-7-5-25(19-26(27)30)36-43(40,41)32-2-1-17-42-32/h1-8,17-20,23-24,35-36H,9-16,21H2/b8-4+
InChIKeyGCIBBRGSWPTFMC-XBXARRHUSA-N
MW657.69 g/mol
LogP7.47
Rot. Bonds8

About N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide

N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide (PubChem CID 44534147) has the molecular formula C32H34Cl2N4O3S2 and a molecular weight of 657.69 g/mol. Its IUPAC name is N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide
PubChem CID44534147
Molecular FormulaC32H34Cl2N4O3S2
Molecular Weight657.69 g/mol
Exact Mass656.14
IUPAC NameN-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3c[nH]c4ccc(NS(=O)(=O)c5cccs5)cc34)CC2)CC1
InChIInChI=1S/C32H34Cl2N4O3S2/c33-28-6-3-22(18-29(28)34)4-8-31(39)38-15-9-23(10-16-38)21-37-13-11-24(12-14-37)27-20-35-30-7-5-25(19-26(27)30)36-43(40,41)32-2-1-17-42-32/h1-8,17-20,23-24,35-36H,9-16,21H2/b8-4+
InChIKeyGCIBBRGSWPTFMC-XBXARRHUSA-N
XLogP7.47
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.69
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide (CID 44534147) is N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3c[nH]c4ccc(NS(=O)(=O)c5cccs5)cc34)CC2)CC1.
What is the InChIKey of N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide?
The InChIKey is GCIBBRGSWPTFMC-XBXARRHUSA-N. The full InChI is InChI=1S/C32H34Cl2N4O3S2/c33-28-6-3-22(18-29(28)34)4-8-31(39)38-15-9-23(10-16-38)21-37-13-11-24(12-14-37)27-20-35-30-7-5-25(19-26(27)30)36-43(40,41)32-2-1-17-42-32/h1-8,17-20,23-24,35-36H,9-16,21H2/b8-4+.
What are the key properties of N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide?
N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide has a molecular weight of 657.69 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 44534147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).