N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide

About N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide

N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 87763100) has the molecular formula C29H32Cl2N4O5S2 and a molecular weight of 651.64 g/mol. Its IUPAC name is N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name	N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide
PubChem CID	87763100
Molecular Formula	C29H32Cl2N4O5S2
Molecular Weight	651.64 g/mol
Exact Mass	650.12
IUPAC Name	N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide
SMILES	CC(CCNC(=O)c1cc2ccccc2s1)CC(=O)N1CCN(C(=O)[C@]2(C)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChI	InChI=1S/C29H32Cl2N4O5S2/c1-19(9-10-32-27(37)24-16-20-5-3-4-6-23(20)41-24)15-26(36)33-11-13-34(14-12-33)28(38)29(2)18-35(29)42(39,40)25-8-7-21(30)17-22(25)31/h3-8,16-17,19H,9-15,18H2,1-2H3,(H,32,37)/t19?,29-,35?/m0/s1
InChIKey	HRFOUSZXTJTKBP-MVJGKFMSSA-N
XLogP	4.49
TPSA	106.87 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.64
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide (CID 87763100) is N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide is CC(CCNC(=O)c1cc2ccccc2s1)CC(=O)N1CCN(C(=O)[C@]2(C)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)CC1.

What is the InChIKey of N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?

The InChIKey is HRFOUSZXTJTKBP-MVJGKFMSSA-N. The full InChI is InChI=1S/C29H32Cl2N4O5S2/c1-19(9-10-32-27(37)24-16-20-5-3-4-6-23(20)41-24)15-26(36)33-11-13-34(14-12-33)28(38)29(2)18-35(29)42(39,40)25-8-7-21(30)17-22(25)31/h3-8,16-17,19H,9-15,18H2,1-2H3,(H,32,37)/t19?,29-,35?/m0/s1.

What are the key properties of N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?

N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 651.64 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 87763100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).