N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide

C30H34N6O6S — CID 70080482

IUPACN-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESNC(CCC(=O)N1CCNCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C30H34N6O6S/c31-21(10-11-26(38)36-14-12-32-13-15-36)25-17-24(37)28(29(39)42-25)27(18-8-9-18)19-4-3-5-20(16-19)35-43(40,41)30-33-22-6-1-2-7-23(22)34-30/h1-7,16-18,21,27,32,35,37H,8-15,31H2,(H,33,34)
InChIKeyQJUZOVSNTBSWAX-UHFFFAOYSA-N
MW606.71 g/mol
LogP2.78
Rot. Bonds10

About N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide

N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide (PubChem CID 70080482) has the molecular formula C30H34N6O6S and a molecular weight of 606.71 g/mol. Its IUPAC name is N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide
PubChem CID70080482
Molecular FormulaC30H34N6O6S
Molecular Weight606.71 g/mol
Exact Mass606.23
IUPAC NameN-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESNC(CCC(=O)N1CCNCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C30H34N6O6S/c31-21(10-11-26(38)36-14-12-32-13-15-36)25-17-24(37)28(29(39)42-25)27(18-8-9-18)19-4-3-5-20(16-19)35-43(40,41)30-33-22-6-1-2-7-23(22)34-30/h1-7,16-18,21,27,32,35,37H,8-15,31H2,(H,33,34)
InChIKeyQJUZOVSNTBSWAX-UHFFFAOYSA-N
XLogP2.78
TPSA183.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide with MolForge

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Related Compounds

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropyl-3-furyl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 54691233
N-[3-[cyclopropyl-[6-[2-cyclopropyl-1-(cyclopropylmethyl)ethyl]-4-hydroxy-2-oxo-pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 54711551
N-[3-[[6-[(1R)-1-benzylpropyl]-4-hydroxy-2-oxo-pyran-3-yl]-cyclopropyl-methyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 54720003
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 54711516
2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid
CID 54711631
N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 54711633
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 54728928
N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 54732896
N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide
CID 54737846
N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 67697511
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 67697513
N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide
CID 67697615

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide (CID 70080482) is N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide is NC(CCC(=O)N1CCNCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1.
What is the InChIKey of N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The InChIKey is QJUZOVSNTBSWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O6S/c31-21(10-11-26(38)36-14-12-32-13-15-36)25-17-24(37)28(29(39)42-25)27(18-8-9-18)19-4-3-5-20(16-19)35-43(40,41)30-33-22-6-1-2-7-23(22)34-30/h1-7,16-18,21,27,32,35,37H,8-15,31H2,(H,33,34).
What are the key properties of N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide?
N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide has a molecular weight of 606.71 g/mol, XLogP of 2.78, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(1-amino-4-oxo-4-piperazin-1-ylbutyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 70080482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).