N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide

C25H28ClN5O3S — CID 10186036

IUPACN-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide
SMILESCC(C)(C)CC(/N=C(/Nc1cccnc1)NS(=O)(=O)c1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN5O3S/c1-25(2,3)16-22(29-23(32)18-11-13-19(26)14-12-18)30-24(28-20-8-7-15-27-17-20)31-35(33,34)21-9-5-4-6-10-21/h4-15,17,22H,16H2,1-3H3,(H,29,32)(H2,28,30,31)
InChIKeyDNZQSQHQZZONPD-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.67
Rot. Bonds7

About N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide

N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide (PubChem CID 10186036) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide
PubChem CID10186036
Molecular FormulaC25H28ClN5O3S
Molecular Weight514.05 g/mol
Exact Mass513.16
IUPAC NameN-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide
SMILESCC(C)(C)CC(/N=C(/Nc1cccnc1)NS(=O)(=O)c1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN5O3S/c1-25(2,3)16-22(29-23(32)18-11-13-19(26)14-12-18)30-24(28-20-8-7-15-27-17-20)31-35(33,34)21-9-5-4-6-10-21/h4-15,17,22H,16H2,1-3H3,(H,29,32)(H2,28,30,31)
InChIKeyDNZQSQHQZZONPD-UHFFFAOYSA-N
XLogP4.67
TPSA112.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide
CID 18770744
4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 87797173
4-chloro-N-[1-[[(methoxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 73462619
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide
CID 18770618
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide
CID 10184350
4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951
4-chloro-N-[(1S)-2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 91333617
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
CID 18770649
4-(4-chlorophenyl)sulfonyl-N-pyridin-3-ylbenzamide
CID 1117984
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
CID 18770767

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide?
The IUPAC name of N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide (CID 10186036) is N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide is CC(C)(C)CC(/N=C(/Nc1cccnc1)NS(=O)(=O)c1ccccc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide?
The InChIKey is DNZQSQHQZZONPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c1-25(2,3)16-22(29-23(32)18-11-13-19(26)14-12-18)30-24(28-20-8-7-15-27-17-20)31-35(33,34)21-9-5-4-6-10-21/h4-15,17,22H,16H2,1-3H3,(H,29,32)(H2,28,30,31).
What are the key properties of N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide?
N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide has a molecular weight of 514.05 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide is sourced from PubChem (CID 10186036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).