N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

C17H22ClN3O3S2 — CID 4818026

IUPACN-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22ClN3O3S2/c1-2-3-7-21(13-6-8-26(23,24)11-13)16(22)10-25-17-19-14-5-4-12(18)9-15(14)20-17/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,19,20)
InChIKeySRSKMTWSLRGQSM-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.12
Rot. Bonds7

About N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4818026) has the molecular formula C17H22ClN3O3S2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4818026
Molecular FormulaC17H22ClN3O3S2
Molecular Weight415.97 g/mol
Exact Mass415.08
IUPAC NameN-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22ClN3O3S2/c1-2-3-7-21(13-6-8-26(23,24)11-13)16(22)10-25-17-19-14-5-4-12(18)9-15(14)20-17/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,19,20)
InChIKeySRSKMTWSLRGQSM-UHFFFAOYSA-N
XLogP3.12
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4817976
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41082670
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41082668
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 9198159
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785084
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7247491
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7374673
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40565640
N-butyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16505723
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7374604
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46518872
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylimidazo[4,5-c]pyridin-2-yl)sulfanylacetamide
CID 97098512

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4818026) is N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is CCCCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is SRSKMTWSLRGQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3S2/c1-2-3-7-21(13-6-8-26(23,24)11-13)16(22)10-25-17-19-14-5-4-12(18)9-15(14)20-17/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,19,20).
What are the key properties of N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 415.97 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4818026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).