N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide

C29H37ClN4O3S2 — CID 89352482

IUPACN-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide
SMILESC=C(N[C@@H](CC(C)C)C(=O)N1CCN(CCNS(=O)(=O)c2ccc(Cl)cc2C)CC1)c1cc2ccccc2s1
InChIInChI=1S/C29H37ClN4O3S2/c1-20(2)17-25(32-22(4)27-19-23-7-5-6-8-26(23)38-27)29(35)34-15-13-33(14-16-34)12-11-31-39(36,37)28-10-9-24(30)18-21(28)3/h5-10,18-20,25,31-32H,4,11-17H2,1-3H3/t25-/m0/s1
InChIKeyLYLCVZWYMYZGKY-VWLOTQADSA-N
MW589.23 g/mol
LogP4.96
Rot. Bonds11

About N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide

N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide (PubChem CID 89352482) has the molecular formula C29H37ClN4O3S2 and a molecular weight of 589.23 g/mol. Its IUPAC name is N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide
PubChem CID89352482
Molecular FormulaC29H37ClN4O3S2
Molecular Weight589.23 g/mol
Exact Mass588.20
IUPAC NameN-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide
SMILESC=C(N[C@@H](CC(C)C)C(=O)N1CCN(CCNS(=O)(=O)c2ccc(Cl)cc2C)CC1)c1cc2ccccc2s1
InChIInChI=1S/C29H37ClN4O3S2/c1-20(2)17-25(32-22(4)27-19-23-7-5-6-8-26(23)38-27)29(35)34-15-13-33(14-16-34)12-11-31-39(36,37)28-10-9-24(30)18-21(28)3/h5-10,18-20,25,31-32H,4,11-17H2,1-3H3/t25-/m0/s1
InChIKeyLYLCVZWYMYZGKY-VWLOTQADSA-N
XLogP4.96
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.23
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide (CID 89352482) is N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide is C=C(N[C@@H](CC(C)C)C(=O)N1CCN(CCNS(=O)(=O)c2ccc(Cl)cc2C)CC1)c1cc2ccccc2s1.
What is the InChIKey of N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide?
The InChIKey is LYLCVZWYMYZGKY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37ClN4O3S2/c1-20(2)17-25(32-22(4)27-19-23-7-5-6-8-26(23)38-27)29(35)34-15-13-33(14-16-34)12-11-31-39(36,37)28-10-9-24(30)18-21(28)3/h5-10,18-20,25,31-32H,4,11-17H2,1-3H3/t25-/m0/s1.
What are the key properties of N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide?
N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide has a molecular weight of 589.23 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 89352482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).