[N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate

C22H37N5O3S3 — CID 13006953

IUPAC[N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate
SMILESCCCCNC(=O)N(SC(=S)N1CCCC1)c1ccc(N(CC)CCNS(C)(=O)=O)cc1C
InChIInChI=1S/C22H37N5O3S3/c1-5-7-12-23-21(28)27(32-22(31)26-14-8-9-15-26)20-11-10-19(17-18(20)3)25(6-2)16-13-24-33(4,29)30/h10-11,17,24H,5-9,12-16H2,1-4H3,(H,23,28)
InChIKeyXZPSVMPJKBHICD-UHFFFAOYSA-N
MW515.77 g/mol
LogP3.72
Rot. Bonds10

About [N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate

[N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate (PubChem CID 13006953) has the molecular formula C22H37N5O3S3 and a molecular weight of 515.77 g/mol. Its IUPAC name is [N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate
PubChem CID13006953
Molecular FormulaC22H37N5O3S3
Molecular Weight515.77 g/mol
Exact Mass515.21
IUPAC Name[N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate
SMILESCCCCNC(=O)N(SC(=S)N1CCCC1)c1ccc(N(CC)CCNS(C)(=O)=O)cc1C
InChIInChI=1S/C22H37N5O3S3/c1-5-7-12-23-21(28)27(32-22(31)26-14-8-9-15-26)20-11-10-19(17-18(20)3)25(6-2)16-13-24-33(4,29)30/h10-11,17,24H,5-9,12-16H2,1-4H3,(H,23,28)
InChIKeyXZPSVMPJKBHICD-UHFFFAOYSA-N
XLogP3.72
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.77
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate?
The IUPAC name of [N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate (CID 13006953) is [N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate?
The canonical SMILES for [N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate is CCCCNC(=O)N(SC(=S)N1CCCC1)c1ccc(N(CC)CCNS(C)(=O)=O)cc1C.
What is the InChIKey of [N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate?
The InChIKey is XZPSVMPJKBHICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3S3/c1-5-7-12-23-21(28)27(32-22(31)26-14-8-9-15-26)20-11-10-19(17-18(20)3)25(6-2)16-13-24-33(4,29)30/h10-11,17,24H,5-9,12-16H2,1-4H3,(H,23,28).
What are the key properties of [N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate?
[N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate has a molecular weight of 515.77 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(butylcarbamoyl)-4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylanilino] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 13006953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).