2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide

C18H22ClN5O4S2 — CID 23847776

IUPAC2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide
SMILESNCCNC(=O)C1N(C(=O)Nc2cccc(Cl)c2)CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H22ClN5O4S2/c19-13-4-1-5-14(12-13)22-18(26)23-9-3-10-24(17(23)16(25)21-8-7-20)30(27,28)15-6-2-11-29-15/h1-2,4-6,11-12,17H,3,7-10,20H2,(H,21,25)(H,22,26)
InChIKeyHQGAQEPZWZBJCN-UHFFFAOYSA-N
MW471.99 g/mol
LogP1.73
Rot. Bonds6

About 2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide

2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide (PubChem CID 23847776) has the molecular formula C18H22ClN5O4S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide
PubChem CID23847776
Molecular FormulaC18H22ClN5O4S2
Molecular Weight471.99 g/mol
Exact Mass471.08
IUPAC Name2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide
SMILESNCCNC(=O)C1N(C(=O)Nc2cccc(Cl)c2)CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H22ClN5O4S2/c19-13-4-1-5-14(12-13)22-18(26)23-9-3-10-24(17(23)16(25)21-8-7-20)30(27,28)15-6-2-11-29-15/h1-2,4-6,11-12,17H,3,7-10,20H2,(H,21,25)(H,22,26)
InChIKeyHQGAQEPZWZBJCN-UHFFFAOYSA-N
XLogP1.73
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 23884181
phenyl 2-(2-aminoethylcarbamoyl)-3-thiophen-2-ylsulfonylimidazolidine-1-carboxylate
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3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid
CID 23798693
(2S)-N-[(3-chlorophenyl)methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
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N-(3-aminopropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 119405132
(2R)-N-(4-chlorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614814
2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide
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(2S)-1-N,2-N-bis(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1445725
2-N-(2-aminoethyl)-1-N-(3-fluorophenyl)-3-naphthalen-2-ylsulfonylimidazolidine-1,2-dicarboxamide
CID 23764422
(3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934929
N-[2-(4-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide?
The IUPAC name of 2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide (CID 23847776) is 2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide?
The canonical SMILES for 2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide is NCCNC(=O)C1N(C(=O)Nc2cccc(Cl)c2)CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of 2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide?
The InChIKey is HQGAQEPZWZBJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4S2/c19-13-4-1-5-14(12-13)22-18(26)23-9-3-10-24(17(23)16(25)21-8-7-20)30(27,28)15-6-2-11-29-15/h1-2,4-6,11-12,17H,3,7-10,20H2,(H,21,25)(H,22,26).
What are the key properties of 2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide?
2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide has a molecular weight of 471.99 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide is sourced from PubChem (CID 23847776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).