N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide

C25H30ClN7O2S — CID 56946730

IUPACN-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide
SMILESCN1CCN(c2ccc3cc2CCc2ccc(N(C)S(C)(=O)=O)c(c2)Nc2nc(ncc2Cl)N3)CC1
InChIInChI=1S/C25H30ClN7O2S/c1-31-10-12-33(13-11-31)22-9-7-19-15-18(22)6-4-17-5-8-23(32(2)36(3,34)35)21(14-17)29-24-20(26)16-27-25(28-19)30-24/h5,7-9,14-16H,4,6,10-13H2,1-3H3,(H2,27,28,29,30)
InChIKeyVPIYVBWLZFYYNW-UHFFFAOYSA-N
MW528.08 g/mol
LogP3.86
Rot. Bonds3

About N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide

N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide (PubChem CID 56946730) has the molecular formula C25H30ClN7O2S and a molecular weight of 528.08 g/mol. Its IUPAC name is N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide
PubChem CID56946730
Molecular FormulaC25H30ClN7O2S
Molecular Weight528.08 g/mol
Exact Mass527.19
IUPAC NameN-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide
SMILESCN1CCN(c2ccc3cc2CCc2ccc(N(C)S(C)(=O)=O)c(c2)Nc2nc(ncc2Cl)N3)CC1
InChIInChI=1S/C25H30ClN7O2S/c1-31-10-12-33(13-11-31)22-9-7-19-15-18(22)6-4-17-5-8-23(32(2)36(3,34)35)21(14-17)29-24-20(26)16-27-25(28-19)30-24/h5,7-9,14-16H,4,6,10-13H2,1-3H3,(H2,27,28,29,30)
InChIKeyVPIYVBWLZFYYNW-UHFFFAOYSA-N
XLogP3.86
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.08
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide (CID 56946730) is N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide is CN1CCN(c2ccc3cc2CCc2ccc(N(C)S(C)(=O)=O)c(c2)Nc2nc(ncc2Cl)N3)CC1.
What is the InChIKey of N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide?
The InChIKey is VPIYVBWLZFYYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O2S/c1-31-10-12-33(13-11-31)22-9-7-19-15-18(22)6-4-17-5-8-23(32(2)36(3,34)35)21(14-17)29-24-20(26)16-27-25(28-19)30-24/h5,7-9,14-16H,4,6,10-13H2,1-3H3,(H2,27,28,29,30).
What are the key properties of N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide?
N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide has a molecular weight of 528.08 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaen-10-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 56946730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).