3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole

C32H25Cl3N5O4S2- — CID 68774334

IUPAC3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccccc1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C32H26Cl3N5O4S2/c33-23-12-13-24(29(18-23)40(46(43)44)30-27(38-45-39-30)16-20-7-3-1-4-8-20)31(41)37-28(17-22-11-14-25(34)26(35)15-22)32(42)36-19-21-9-5-2-6-10-21/h1-15,18,28H,16-17,19H2,(H,36,42)(H,37,41)(H,43,44)/p-1
InChIKeyUDMMKGCFBMURLS-UHFFFAOYSA-M
MW714.08 g/mol
LogP6.68
Rot. Bonds12

About 3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole

3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole (PubChem CID 68774334) has the molecular formula C32H25Cl3N5O4S2- and a molecular weight of 714.08 g/mol. Its IUPAC name is 3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole
PubChem CID68774334
Molecular FormulaC32H25Cl3N5O4S2-
Molecular Weight714.08 g/mol
Exact Mass712.04
IUPAC Name3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccccc1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C32H26Cl3N5O4S2/c33-23-12-13-24(29(18-23)40(46(43)44)30-27(38-45-39-30)16-20-7-3-1-4-8-20)31(41)37-28(17-22-11-14-25(34)26(35)15-22)32(42)36-19-21-9-5-2-6-10-21/h1-15,18,28H,16-17,19H2,(H,36,42)(H,37,41)(H,43,44)/p-1
InChIKeyUDMMKGCFBMURLS-UHFFFAOYSA-M
XLogP6.68
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.08
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68770896
3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68833391
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91214921
3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 68770820
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-benzyl-4-[4-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68830996
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91444997
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682
3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 91802548
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole (CID 68774334) is 3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole is O=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccccc1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-].
What is the InChIKey of 3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole?
The InChIKey is UDMMKGCFBMURLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26Cl3N5O4S2/c33-23-12-13-24(29(18-23)40(46(43)44)30-27(38-45-39-30)16-20-7-3-1-4-8-20)31(41)37-28(17-22-11-14-25(34)26(35)15-22)32(42)36-19-21-9-5-2-6-10-21/h1-15,18,28H,16-17,19H2,(H,36,42)(H,37,41)(H,43,44)/p-1.
What are the key properties of 3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole has a molecular weight of 714.08 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 68774334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).