N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide

C20H27FN4O3S2 — CID 112803463

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCN(C)C(CNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccs1
InChIInChI=1S/C20H27FN4O3S2/c1-23(2)18(19-5-3-14-29-19)15-22-20(26)24-10-4-11-25(13-12-24)30(27,28)17-8-6-16(21)7-9-17/h3,5-9,14,18H,4,10-13,15H2,1-2H3,(H,22,26)
InChIKeyLDXXZFJNRLTAJO-UHFFFAOYSA-N
MW454.59 g/mol
LogP2.60
Rot. Bonds6

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 112803463) has the molecular formula C20H27FN4O3S2 and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID112803463
Molecular FormulaC20H27FN4O3S2
Molecular Weight454.59 g/mol
Exact Mass454.15
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCN(C)C(CNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccs1
InChIInChI=1S/C20H27FN4O3S2/c1-23(2)18(19-5-3-14-29-19)15-22-20(26)24-10-4-11-25(13-12-24)30(27,28)17-8-6-16(21)7-9-17/h3,5-9,14,18H,4,10-13,15H2,1-2H3,(H,22,26)
InChIKeyLDXXZFJNRLTAJO-UHFFFAOYSA-N
XLogP2.60
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-fluoro-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
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2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 4786049
N-(1-(4-ethylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)-4-fluorobenzenesulfonamide
CID 5310550
4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide
CID 155540701
US10807974, Example 37
CID 130358260
4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride
CID 138618906
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2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
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N-(2-(azepan-1-yl)-2-(thiophen-3-yl)ethyl)-2,5-difluorobenzenesulfonamide
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N-(2-(azepan-1-yl)-2-(thiophen-3-yl)ethyl)-3-fluorobenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide (CID 112803463) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide is CN(C)C(CNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccs1.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is LDXXZFJNRLTAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S2/c1-23(2)18(19-5-3-14-29-19)15-22-20(26)24-10-4-11-25(13-12-24)30(27,28)17-8-6-16(21)7-9-17/h3,5-9,14,18H,4,10-13,15H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112803463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).