2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

C20H31N5O4S2 — CID 30635465

IUPAC2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H31N5O4S2/c1-4-25-19-6-5-17(31(28,29)22(2)3)13-18(19)21-20(25)14-23-8-10-24(11-9-23)16-7-12-30(26,27)15-16/h5-6,13,16H,4,7-12,14-15H2,1-3H3/t16-/m1/s1
InChIKeyLSIPAKYEKAYMIV-MRXNPFEDSA-N
MW469.63 g/mol
LogP0.61
Rot. Bonds6

About 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 30635465) has the molecular formula C20H31N5O4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID30635465
Molecular FormulaC20H31N5O4S2
Molecular Weight469.63 g/mol
Exact Mass469.18
IUPAC Name2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H31N5O4S2/c1-4-25-19-6-5-17(31(28,29)22(2)3)13-18(19)21-20(25)14-23-8-10-24(11-9-23)16-7-12-30(26,27)15-16/h5-6,13,16H,4,7-12,14-15H2,1-3H3/t16-/m1/s1
InChIKeyLSIPAKYEKAYMIV-MRXNPFEDSA-N
XLogP0.61
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 112801352
2-[[4-(diethylsulfamoyl)piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 16597923
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide
CID 42997168
1-ethyl-N,N-dimethyl-2-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 56574630
2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 55446695
N-(1-benzylpiperidin-4-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 24559496
N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 34925412
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 29114372
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
1-ethyl-N,N-dimethyl-2-[(5-sulfamoyl-2,3-dihydroindol-1-yl)methyl]benzimidazole-5-sulfonamide
CID 34913173
2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 41169559
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 30635465) is 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is LSIPAKYEKAYMIV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31N5O4S2/c1-4-25-19-6-5-17(31(28,29)22(2)3)13-18(19)21-20(25)14-23-8-10-24(11-9-23)16-7-12-30(26,27)15-16/h5-6,13,16H,4,7-12,14-15H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 469.63 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 30635465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).