N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C25H29Cl2N3O4S2 — CID 11713900

IUPACN-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCN(C)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29Cl2N3O4S2/c1-16(2)13-20(29-25(32)22-14-17-7-4-5-8-21(17)35-22)24(31)28-11-6-12-30(3)36(33,34)23-10-9-18(26)15-19(23)27/h4-5,7-10,14-16,20H,6,11-13H2,1-3H3,(H,28,31)(H,29,32)/t20-/m0/s1
InChIKeyIXEUGYHQRMRBEZ-FQEVSTJZSA-N
MW570.56 g/mol
LogP5.18
Rot. Bonds11

About N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 11713900) has the molecular formula C25H29Cl2N3O4S2 and a molecular weight of 570.56 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID11713900
Molecular FormulaC25H29Cl2N3O4S2
Molecular Weight570.56 g/mol
Exact Mass569.10
IUPAC NameN-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCN(C)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29Cl2N3O4S2/c1-16(2)13-20(29-25(32)22-14-17-7-4-5-8-21(17)35-22)24(31)28-11-6-12-30(3)36(33,34)23-10-9-18(26)15-19(23)27/h4-5,7-10,14-16,20H,6,11-13H2,1-3H3,(H,28,31)(H,29,32)/t20-/m0/s1
InChIKeyIXEUGYHQRMRBEZ-FQEVSTJZSA-N
XLogP5.18
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 11713900) is N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCN(C)S(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is IXEUGYHQRMRBEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4S2/c1-16(2)13-20(29-25(32)22-14-17-7-4-5-8-21(17)35-22)24(31)28-11-6-12-30(3)36(33,34)23-10-9-18(26)15-19(23)27/h4-5,7-10,14-16,20H,6,11-13H2,1-3H3,(H,28,31)(H,29,32)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 570.56 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[(2,4-dichlorophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11713900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).