N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine

C18H25N3O6S4 — CID 175168967

IUPACN-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine
SMILESCNc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCN(S(C)(=O)=O)CC3)cc2)s1
InChIInChI=1S/C18H25N3O6S4/c1-19-17-7-8-18(28-17)31(26,27)16-5-3-15(4-6-16)30(24,25)14-13-20-9-11-21(12-10-20)29(2,22)23/h3-8,19H,9-14H2,1-2H3
InChIKeySUOQEBMFVONSRD-UHFFFAOYSA-N
MW507.68 g/mol
LogP0.97
Rot. Bonds8

About N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine

N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine (PubChem CID 175168967) has the molecular formula C18H25N3O6S4 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine.

Molecular Properties

Compound NameN-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine
PubChem CID175168967
Molecular FormulaC18H25N3O6S4
Molecular Weight507.68 g/mol
Exact Mass507.06
IUPAC NameN-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine
SMILESCNc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCN(S(C)(=O)=O)CC3)cc2)s1
InChIInChI=1S/C18H25N3O6S4/c1-19-17-7-8-18(28-17)31(26,27)16-5-3-15(4-6-16)30(24,25)14-13-20-9-11-21(12-10-20)29(2,22)23/h3-8,19H,9-14H2,1-2H3
InChIKeySUOQEBMFVONSRD-UHFFFAOYSA-N
XLogP0.97
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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5-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
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1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
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1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
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[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate
CID 175181061
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]methanesulfonamide
CID 130358396
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 47812632
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-2-amine
CID 63004401
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propylbenzenesulfonamide
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[5-(4-propylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine
CID 158924198

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine?
The IUPAC name of N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine (CID 175168967) is N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine.
What is the SMILES notation for N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine?
The canonical SMILES for N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine is CNc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCN(S(C)(=O)=O)CC3)cc2)s1.
What is the InChIKey of N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine?
The InChIKey is SUOQEBMFVONSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S4/c1-19-17-7-8-18(28-17)31(26,27)16-5-3-15(4-6-16)30(24,25)14-13-20-9-11-21(12-10-20)29(2,22)23/h3-8,19H,9-14H2,1-2H3.
What are the key properties of N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine?
N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine has a molecular weight of 507.68 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine is sourced from PubChem (CID 175168967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).