N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C20H21Cl2N5O4S2 — CID 4079300

IUPACN-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N5O4S2/c21-16-8-5-14(11-17(16)22)24-20(32)26-25-18(28)12-23-19(29)13-3-6-15(7-4-13)33(30,31)27-9-1-2-10-27/h3-8,11H,1-2,9-10,12H2,(H,23,29)(H,25,28)(H2,24,26,32)
InChIKeyPJDAZFQHVCGYLA-UHFFFAOYSA-N
MW530.46 g/mol
LogP2.53
Rot. Bonds6

About N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4079300) has the molecular formula C20H21Cl2N5O4S2 and a molecular weight of 530.46 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4079300
Molecular FormulaC20H21Cl2N5O4S2
Molecular Weight530.46 g/mol
Exact Mass529.04
IUPAC NameN-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N5O4S2/c21-16-8-5-14(11-17(16)22)24-20(32)26-25-18(28)12-23-19(29)13-3-6-15(7-4-13)33(30,31)27-9-1-2-10-27/h3-8,11H,1-2,9-10,12H2,(H,23,29)(H,25,28)(H2,24,26,32)
InChIKeyPJDAZFQHVCGYLA-UHFFFAOYSA-N
XLogP2.53
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 26893607
N-(2-anilino-2-oxoethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 112507310
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
2-(3,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2425143
1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 9049941
4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide
CID 8923382
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 4079300) is N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NNC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is PJDAZFQHVCGYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O4S2/c21-16-8-5-14(11-17(16)22)24-20(32)26-25-18(28)12-23-19(29)13-3-6-15(7-4-13)33(30,31)27-9-1-2-10-27/h3-8,11H,1-2,9-10,12H2,(H,23,29)(H,25,28)(H2,24,26,32).
What are the key properties of N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 530.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4079300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).