2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate

C24H24Cl2N4O3S — CID 67040605

IUPAC2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate
SMILESCN(C)c1cccc(C(=O)Nc2ccc(Sc3ccc(NC(=O)OCC(Cl)Cl)cc3)c(N)c2)c1
InChIInChI=1S/C24H24Cl2N4O3S/c1-30(2)18-5-3-4-15(12-18)23(31)28-17-8-11-21(20(27)13-17)34-19-9-6-16(7-10-19)29-24(32)33-14-22(25)26/h3-13,22H,14,27H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyRISQYVVWXOWCGT-UHFFFAOYSA-N
MW519.45 g/mol
LogP6.09
Rot. Bonds8

About 2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate

2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate (PubChem CID 67040605) has the molecular formula C24H24Cl2N4O3S and a molecular weight of 519.45 g/mol. Its IUPAC name is 2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Name2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate
PubChem CID67040605
Molecular FormulaC24H24Cl2N4O3S
Molecular Weight519.45 g/mol
Exact Mass518.09
IUPAC Name2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate
SMILESCN(C)c1cccc(C(=O)Nc2ccc(Sc3ccc(NC(=O)OCC(Cl)Cl)cc3)c(N)c2)c1
InChIInChI=1S/C24H24Cl2N4O3S/c1-30(2)18-5-3-4-15(12-18)23(31)28-17-8-11-21(20(27)13-17)34-19-9-6-16(7-10-19)29-24(32)33-14-22(25)26/h3-13,22H,14,27H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyRISQYVVWXOWCGT-UHFFFAOYSA-N
XLogP6.09
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 67040753
N-[3-amino-4-(aminomethyl)phenyl]-3-(dimethylamino)benzamide
CID 174393295
3-(dimethylamino)-N-(4-methylphenyl)benzamide
CID 7899886
N-[4-(diethylamino)phenyl]-3-(dimethylamino)benzamide
CID 8761945
N-(4-bromophenyl)-3-(dimethylamino)benzamide
CID 690521
3-(dimethylamino)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 46437083
3-(dimethylamino)-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]benzamide
CID 60546751
N-[4-(2-amino-2-oxoethoxy)phenyl]-3-(dimethylamino)benzamide
CID 38381278
N-(4-carbamothioylphenyl)-3-(dimethylamino)benzamide
CID 43329185
N-(3-chlorophenyl)-3-(dimethylamino)benzamide
CID 690525
4-acetamido-N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]benzamide
CID 67040240
N-(3-acetylphenyl)-3-(dimethylamino)benzamide
CID 7922589

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate?
The IUPAC name of 2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate (CID 67040605) is 2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for 2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate?
The canonical SMILES for 2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate is CN(C)c1cccc(C(=O)Nc2ccc(Sc3ccc(NC(=O)OCC(Cl)Cl)cc3)c(N)c2)c1.
What is the InChIKey of 2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate?
The InChIKey is RISQYVVWXOWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3S/c1-30(2)18-5-3-4-15(12-18)23(31)28-17-8-11-21(20(27)13-17)34-19-9-6-16(7-10-19)29-24(32)33-14-22(25)26/h3-13,22H,14,27H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate?
2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate has a molecular weight of 519.45 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).