N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

C33H44Cl2N6O5S — CID 10101294

IUPACN-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIInChI=1S/C33H44Cl2N6O5S/c1-21-19-22(2)37-30-23(21)9-7-11-27(30)46-20-24-25(34)12-13-28(29(24)35)47(44,45)38-33(3,4)32(43)41-17-15-40(16-18-41)31(42)26(36)10-8-14-39(5)6/h7,9,11-13,19,26,38H,8,10,14-18,20,36H2,1-6H3/t26-/m0/s1
InChIKeyFWEDCBJKAGZGPE-SANMLTNESA-N
MW707.73 g/mol
LogP4.13
Rot. Bonds12

About N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (PubChem CID 10101294) has the molecular formula C33H44Cl2N6O5S and a molecular weight of 707.73 g/mol. Its IUPAC name is N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
PubChem CID10101294
Molecular FormulaC33H44Cl2N6O5S
Molecular Weight707.73 g/mol
Exact Mass706.25
IUPAC NameN-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIInChI=1S/C33H44Cl2N6O5S/c1-21-19-22(2)37-30-23(21)9-7-11-27(30)46-20-24-25(34)12-13-28(29(24)35)47(44,45)38-33(3,4)32(43)41-17-15-40(16-18-41)31(42)26(36)10-8-14-39(5)6/h7,9,11-13,19,26,38H,8,10,14-18,20,36H2,1-6H3/t26-/m0/s1
InChIKeyFWEDCBJKAGZGPE-SANMLTNESA-N
XLogP4.13
TPSA138.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.73
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The IUPAC name of N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (CID 10101294) is N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.
What is the SMILES notation for N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The canonical SMILES for N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1.
What is the InChIKey of N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The InChIKey is FWEDCBJKAGZGPE-SANMLTNESA-N. The full InChI is InChI=1S/C33H44Cl2N6O5S/c1-21-19-22(2)37-30-23(21)9-7-11-27(30)46-20-24-25(34)12-13-28(29(24)35)47(44,45)38-33(3,4)32(43)41-17-15-40(16-18-41)31(42)26(36)10-8-14-39(5)6/h7,9,11-13,19,26,38H,8,10,14-18,20,36H2,1-6H3/t26-/m0/s1.
What are the key properties of N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide has a molecular weight of 707.73 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is sourced from PubChem (CID 10101294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).