N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide

C25H29ClN6O4S2 — CID 10257571

IUPACN-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide
SMILESCn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C25H29ClN6O4S2/c1-30-16-27-15-22(30)24(29-37(2,33)34)21-13-17-5-4-8-28-23(17)25(19-7-6-18(26)14-20(19)21)31-9-11-32(12-10-31)38(3,35)36/h4-8,13-16,24-25,29H,9-12H2,1-3H3/t24?,25-/m0/s1
InChIKeyPKVPRKFFBYWWPI-BBMPLOMVSA-N
MW577.13 g/mol
LogP2.28
Rot. Bonds6

About N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide

N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide (PubChem CID 10257571) has the molecular formula C25H29ClN6O4S2 and a molecular weight of 577.13 g/mol. Its IUPAC name is N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide
PubChem CID10257571
Molecular FormulaC25H29ClN6O4S2
Molecular Weight577.13 g/mol
Exact Mass576.14
IUPAC NameN-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide
SMILESCn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C25H29ClN6O4S2/c1-30-16-27-15-22(30)24(29-37(2,33)34)21-13-17-5-4-8-28-23(17)25(19-7-6-18(26)14-20(19)21)31-9-11-32(12-10-31)38(3,35)36/h4-8,13-16,24-25,29H,9-12H2,1-3H3/t24?,25-/m0/s1
InChIKeyPKVPRKFFBYWWPI-BBMPLOMVSA-N
XLogP2.28
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.13
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide?
The IUPAC name of N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide (CID 10257571) is N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide is Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21.
What is the InChIKey of N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide?
The InChIKey is PKVPRKFFBYWWPI-BBMPLOMVSA-N. The full InChI is InChI=1S/C25H29ClN6O4S2/c1-30-16-27-15-22(30)24(29-37(2,33)34)21-13-17-5-4-8-28-23(17)25(19-7-6-18(26)14-20(19)21)31-9-11-32(12-10-31)38(3,35)36/h4-8,13-16,24-25,29H,9-12H2,1-3H3/t24?,25-/m0/s1.
What are the key properties of N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide?
N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide has a molecular weight of 577.13 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 10257571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).