N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide

C21H29N7O3S — CID 46333283

IUPACN-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(=O)N2CCCN(c3ncccn3)CC2)ccc1N1CCNCC1
InChIInChI=1S/C21H29N7O3S/c1-32(30,31)25-18-16-17(4-5-19(18)26-12-8-22-9-13-26)20(29)27-10-3-11-28(15-14-27)21-23-6-2-7-24-21/h2,4-7,16,22,25H,3,8-15H2,1H3
InChIKeyJIUKRGDPNBNZBW-UHFFFAOYSA-N
MW459.58 g/mol
LogP0.61
Rot. Bonds5

About N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide

N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide (PubChem CID 46333283) has the molecular formula C21H29N7O3S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide
PubChem CID46333283
Molecular FormulaC21H29N7O3S
Molecular Weight459.58 g/mol
Exact Mass459.21
IUPAC NameN-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(=O)N2CCCN(c3ncccn3)CC2)ccc1N1CCNCC1
InChIInChI=1S/C21H29N7O3S/c1-32(30,31)25-18-16-17(4-5-19(18)26-12-8-22-9-13-26)20(29)27-10-3-11-28(15-14-27)21-23-6-2-7-24-21/h2,4-7,16,22,25H,3,8-15H2,1H3
InChIKeyJIUKRGDPNBNZBW-UHFFFAOYSA-N
XLogP0.61
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-piperazin-1-yl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 46333257
2-[4-[3-(methanesulfonamido)-4-piperazin-1-ylbenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 50788396
3-(methanesulfonamido)-N,N-dimethyl-4-piperazin-1-ylbenzamide
CID 46333263
N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 51164916
methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
CID 23769211
2,4-dimethyl-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 46333360
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
3-(methanesulfonamido)-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 46333576
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531

Frequently Asked Questions

What is the IUPAC name of N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide (CID 46333283) is N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(=O)N2CCCN(c3ncccn3)CC2)ccc1N1CCNCC1.
What is the InChIKey of N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide?
The InChIKey is JIUKRGDPNBNZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3S/c1-32(30,31)25-18-16-17(4-5-19(18)26-12-8-22-9-13-26)20(29)27-10-3-11-28(15-14-27)21-23-6-2-7-24-21/h2,4-7,16,22,25H,3,8-15H2,1H3.
What are the key properties of N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide?
N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide has a molecular weight of 459.58 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-piperazin-1-yl-5-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)phenyl]methanesulfonamide is sourced from PubChem (CID 46333283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).