N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

C28H31N3O3S — CID 41015961

IUPACN-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)C2CC2)cc1
InChIInChI=1S/C28H31N3O3S/c1-21-10-12-22(13-11-21)27(23-14-15-23)29-28(32)24-6-5-9-26(20-24)35(33,34)31-18-16-30(17-19-31)25-7-3-2-4-8-25/h2-13,20,23,27H,14-19H2,1H3,(H,29,32)/t27-/m0/s1
InChIKeyNAXJYXSTHYAZBI-MHZLTWQESA-N
MW489.64 g/mol
LogP4.39
Rot. Bonds7

About N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 41015961) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
PubChem CID41015961
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)C2CC2)cc1
InChIInChI=1S/C28H31N3O3S/c1-21-10-12-22(13-11-21)27(23-14-15-23)29-28(32)24-6-5-9-26(20-24)35(33,34)31-18-16-30(17-19-31)25-7-3-2-4-8-25/h2-13,20,23,27H,14-19H2,1H3,(H,29,32)/t27-/m0/s1
InChIKeyNAXJYXSTHYAZBI-MHZLTWQESA-N
XLogP4.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-(4-methylphenyl)-phenylmethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 41183490
3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 53278181
4-(3-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]piperazine-1-carboxamide
CID 41256143
N-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 51484712
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
N-[(S)-cyclopropyl(phenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 41256126
1-(3-acetylphenyl)sulfonyl-N-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 40897728
3-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 109063452
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
2-chloro-N-(4-methylphenyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4857710
N-[cyclopropyl(phenyl)methyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 18131655

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (CID 41015961) is N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)C2CC2)cc1.
What is the InChIKey of N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is NAXJYXSTHYAZBI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-21-10-12-22(13-11-21)27(23-14-15-23)29-28(32)24-6-5-9-26(20-24)35(33,34)31-18-16-30(17-19-31)25-7-3-2-4-8-25/h2-13,20,23,27H,14-19H2,1H3,(H,29,32)/t27-/m0/s1.
What are the key properties of N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 489.64 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 41015961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).