N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide

C25H23ClN4O3S — CID 4077898

IUPACN-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H23ClN4O3S/c26-20-10-13-23-27-24(22-7-3-2-6-19(22)16-29(23)17-20)28-25(31)18-8-11-21(12-9-18)34(32,33)30-14-4-1-5-15-30/h2-3,6-13,17H,1,4-5,14-16H2/b28-24-
InChIKeyAEFDKHFSZLMNIY-COOPMVRXSA-N
MW495.00 g/mol
LogP4.31
Rot. Bonds3

About N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide

N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 4077898) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID4077898
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC NameN-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H23ClN4O3S/c26-20-10-13-23-27-24(22-7-3-2-6-19(22)16-29(23)17-20)28-25(31)18-8-11-21(12-9-18)34(32,33)30-14-4-1-5-15-30/h2-3,6-13,17H,1,4-5,14-16H2/b28-24-
InChIKeyAEFDKHFSZLMNIY-COOPMVRXSA-N
XLogP4.31
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2333062
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide
CID 4089508
6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide
CID 2307953
4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide
CID 4986563
2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53218491
4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4147162
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612440

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide (CID 4077898) is N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide is O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is AEFDKHFSZLMNIY-COOPMVRXSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c26-20-10-13-23-27-24(22-7-3-2-6-19(22)16-29(23)17-20)28-25(31)18-8-11-21(12-9-18)34(32,33)30-14-4-1-5-15-30/h2-3,6-13,17H,1,4-5,14-16H2/b28-24-.
What are the key properties of N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 495.00 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4077898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).