N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

C18H24N6O3S2 — CID 4870004

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C18H24N6O3S2/c19-15-11-16(20)23-18(22-15)28-12-17(25)21-13-6-5-7-14(10-13)29(26,27)24-8-3-1-2-4-9-24/h5-7,10-11H,1-4,8-9,12H2,(H,21,25)(H4,19,20,22,23)
InChIKeyJNGVQZJUAGIIEE-UHFFFAOYSA-N
MW436.56 g/mol
LogP1.94
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (PubChem CID 4870004) has the molecular formula C18H24N6O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
PubChem CID4870004
Molecular FormulaC18H24N6O3S2
Molecular Weight436.56 g/mol
Exact Mass436.14
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C18H24N6O3S2/c19-15-11-16(20)23-18(22-15)28-12-17(25)21-13-6-5-7-14(10-13)29(26,27)24-8-3-1-2-4-9-24/h5-7,10-11H,1-4,8-9,12H2,(H,21,25)(H4,19,20,22,23)
InChIKeyJNGVQZJUAGIIEE-UHFFFAOYSA-N
XLogP1.94
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-piperidin-1-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7753229
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4881188
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
N-(3-pyrrolidin-1-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706804
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809634
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809633
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 29479546
2-(cyclopropylmethylamino)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 119672230

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (CID 4870004) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is Nc1cc(N)nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is JNGVQZJUAGIIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S2/c19-15-11-16(20)23-18(22-15)28-12-17(25)21-13-6-5-7-14(10-13)29(26,27)24-8-3-1-2-4-9-24/h5-7,10-11H,1-4,8-9,12H2,(H,21,25)(H4,19,20,22,23).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 436.56 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4870004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).