N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide

C18H20Cl2N4O4S2 — CID 23935618

IUPACN-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide
SMILESNCCNC(=O)C1N(C(=O)c2ccc(Cl)cc2Cl)CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20Cl2N4O4S2/c19-12-4-5-13(14(20)11-12)18(26)23-8-2-9-24(17(23)16(25)22-7-6-21)30(27,28)15-3-1-10-29-15/h1,3-5,10-11,17H,2,6-9,21H2,(H,22,25)
InChIKeyNAAPGQUTJUAWEH-UHFFFAOYSA-N
MW491.42 g/mol
LogP1.99
Rot. Bonds6

About N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide

N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide (PubChem CID 23935618) has the molecular formula C18H20Cl2N4O4S2 and a molecular weight of 491.42 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide
PubChem CID23935618
Molecular FormulaC18H20Cl2N4O4S2
Molecular Weight491.42 g/mol
Exact Mass490.03
IUPAC NameN-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide
SMILESNCCNC(=O)C1N(C(=O)c2ccc(Cl)cc2Cl)CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20Cl2N4O4S2/c19-12-4-5-13(14(20)11-12)18(26)23-8-2-9-24(17(23)16(25)22-7-6-21)30(27,28)15-3-1-10-29-15/h1,3-5,10-11,17H,2,6-9,21H2,(H,22,25)
InChIKeyNAAPGQUTJUAWEH-UHFFFAOYSA-N
XLogP1.99
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide
CID 23847776
2-N-(2-aminoethyl)-1-N-ethyl-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide
CID 23884181
N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide
CID 23904922
phenyl 2-(2-aminoethylcarbamoyl)-3-thiophen-2-ylsulfonylimidazolidine-1-carboxylate
CID 23829360
N-(3-aminopropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 119405132
N-[2-(4-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2078307
(2S)-N-[(3-chlorophenyl)methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 95595336
N'-[(4-chlorophenyl)methyl]-N-[2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195608
(2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799718
(2R)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799719
(2R)-N-(4-chlorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614814
N-(2-aminoethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 119382527

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide (CID 23935618) is N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide is NCCNC(=O)C1N(C(=O)c2ccc(Cl)cc2Cl)CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide?
The InChIKey is NAAPGQUTJUAWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O4S2/c19-12-4-5-13(14(20)11-12)18(26)23-8-2-9-24(17(23)16(25)22-7-6-21)30(27,28)15-3-1-10-29-15/h1,3-5,10-11,17H,2,6-9,21H2,(H,22,25).
What are the key properties of N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide?
N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide has a molecular weight of 491.42 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23935618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).