N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

C21H23ClN4O3S2 — CID 27929676

IUPACN-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)nc2ccccc21
InChIInChI=1S/C21H23ClN4O3S2/c1-25-18-8-4-3-7-17(18)24-21(25)30-14-20(27)23-15-9-10-16(22)19(13-15)31(28,29)26-11-5-2-6-12-26/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,27)
InChIKeyHEVYOPOOAQNZQV-UHFFFAOYSA-N
MW479.03 g/mol
LogP4.13
Rot. Bonds6

About N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 27929676) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID27929676
Molecular FormulaC21H23ClN4O3S2
Molecular Weight479.03 g/mol
Exact Mass478.09
IUPAC NameN-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)nc2ccccc21
InChIInChI=1S/C21H23ClN4O3S2/c1-25-18-8-4-3-7-17(18)24-21(25)30-14-20(27)23-15-9-10-16(22)19(13-15)31(28,29)26-11-5-2-6-12-26/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,27)
InChIKeyHEVYOPOOAQNZQV-UHFFFAOYSA-N
XLogP4.13
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4032809
2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 78769070
2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 23739711
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 60586066
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16542611
N-(3,4-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171467
N-(4-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4789081
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4005742
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3948996
2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 55772255
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 55388279
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (CID 27929676) is N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is Cn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)nc2ccccc21.
What is the InChIKey of N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is HEVYOPOOAQNZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S2/c1-25-18-8-4-3-7-17(18)24-21(25)30-14-20(27)23-15-9-10-16(22)19(13-15)31(28,29)26-11-5-2-6-12-26/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,27).
What are the key properties of N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 479.03 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 27929676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).