N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide

C22H27N5O3S — CID 22246071

IUPACN-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc(NC2=NCCN2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H27N5O3S/c28-21(25-16-17-4-8-19(9-5-17)26-22-23-12-13-24-22)18-6-10-20(11-7-18)31(29,30)27-14-2-1-3-15-27/h4-11H,1-3,12-16H2,(H,25,28)(H2,23,24,26)
InChIKeyZFWODOOVXNOEFA-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.16
Rot. Bonds6

About N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide

N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 22246071) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID22246071
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc(NC2=NCCN2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H27N5O3S/c28-21(25-16-17-4-8-19(9-5-17)26-22-23-12-13-24-22)18-6-10-20(11-7-18)31(29,30)27-14-2-1-3-15-27/h4-11H,1-3,12-16H2,(H,25,28)(H2,23,24,26)
InChIKeyZFWODOOVXNOEFA-UHFFFAOYSA-N
XLogP2.16
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736256
N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-pyrazol-1-ylbenzamide;methane
CID 158896039
N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 35620277
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24549133
4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 78889639
4-(5-methylpyrazol-1-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 18209836
6-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 46592420
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]furan-3-carboxamide
CID 46450029
3-chloro-4-hydroxy-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 18116541
N-(naphthalen-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 94042960
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide (CID 22246071) is N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide is O=C(NCc1ccc(NC2=NCCN2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is ZFWODOOVXNOEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c28-21(25-16-17-4-8-19(9-5-17)26-22-23-12-13-24-22)18-6-10-20(11-7-18)31(29,30)27-14-2-1-3-15-27/h4-11H,1-3,12-16H2,(H,25,28)(H2,23,24,26).
What are the key properties of N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide?
N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 441.56 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 22246071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).